Methyl-penta-2,3-dienyl-phenethyl-amine oxalic acid

ID: ALA2448178

PubChem CID: 14142543

Max Phase: Preclinical

Molecular Formula: C14H19N

Molecular Weight: 201.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC=C=CCN(C)CCc1ccccc1

Standard InChI:  InChI=1S/C14H19N/c1-3-4-8-12-15(2)13-11-14-9-6-5-7-10-14/h3,5-10H,11-13H2,1-2H3/t4-/m1/s1

Standard InChI Key:  SVWZINRLXDSQFT-SCSAIBSYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
  -13.1335    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3085    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9584    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0712    2.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6587    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8338    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4213    0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8961    2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3708    2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6587    2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8280    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5964    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1782    0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4155   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5906   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  2  0
  4  8  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  2  1  0
  3  9  1  1
 10  4  1  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15 13  1  0
 15 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2448178

   CID 14142543

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: 201.31

Molecular Weight (Monoisotopic): 201.1517

AlogP: 2.89

#Rotatable Bonds: 5

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: 3.56

CX LogD: 2.53

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.66

Np Likeness Score: -0.20

References

1. Smith RA, White RL, Krantz A..  (1988)  Stereoisomers of allenic amines as inactivators of monoamine oxidase type B. Stereochemical probes of the active site.,  31  (8): [PMID:3397993] [10.1021/jm00403a012]

2. Smith RA, White RL, Krantz A..  (1988)  Stereoisomers of allenic amines as inactivators of monoamine oxidase type B. Stereochemical probes of the active site.,  31  (8): [PMID:3397993] [10.1021/jm00403a012]

Source

Source(1):

• Scientific Literature