tert-Butyl-(1-methyl-3,3-diphenyl-propyl)-amine hydrochloride

ID: ALA539770

Cas Number: 7082-21-5

PubChem CID: 23479

Product Number: T336168, Order Now?

Max Phase: Approved

First Approval: 1986

Molecular Formula: C20H28ClN

Molecular Weight: 281.44

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Terodiline hydrochloride | TERODILINE HYDROCHLORIDE|7082-21-5|Terodiline (hydrochloride)|Bicor|Terodiline hydrochloride [USAN]|K2ZA89W43F|N-t-Butyl-1-methyl-3,3-diphenylpropylamine hydrochloride|N-tert-Butyl-1-methyl-3,3-diphenylpropylamine hydrochloride|DTXSID1048968|N-tert-butyl-4,4-diphenylbutan-2-amine;hydrochloride|Terodiline chloride|N-(tert-Butyl)-4,4-diphenylbutan-2-amine hydrochloride|Micturin|Micturol|Terodiline HCl|NCGC00183030-01|TD-758|UNII-K2ZA89W43F|Propylamine, N-tert-butyl-1-metShow More⌵

Trade Names(2): Micturin 12.5 | Micturin 25

Canonical SMILES:  CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C.Cl

Standard InChI:  InChI=1S/C20H27N.ClH/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,16,19,21H,15H2,1-4H3;1H

Standard InChI Key:  RNGHAJVBYQPLAZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.4792   -3.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -2.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625   -3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0
  4  2  1  0
  5  3  1  0
  6  2  1  0
  7  2  1  0
  8  4  1  0
  9  5  1  0
 10  5  1  0
 11  5  1  0
 12  7  2  0
 13  6  2  0
 14  6  1  0
 15  7  1  0
 16  8  1  0
 17 12  1  0
 18 13  1  0
 19 14  2  0
 20 15  2  0
 21 19  1  0
 22 17  2  0
 22 20  1  0
 18 21  2  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 281.44

Molecular Weight (Monoisotopic): 281.2143

AlogP: 4.99

#Rotatable Bonds: 5

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.62

CX LogP: 5.16

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -0.22

References

1. Miyachi H, Kiyota H, Segawa M..  (1998)  Novel imidazole derivatives with subtype-selective antimuscarinic activity (1).,  8  (14): [PMID:9873438] [10.1016/s0960-894x(98)00312-6]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. PubChem BioAssay data set, 

4. Unpublished dataset, 

5. British National Formulary (72nd edition), 

Source

Source(5):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• Withdrawn Drugs
• British National Formulary