Methyl-penta-2,3-dienyl-(1-phenyl-ethyl)-amine oxalic acid

ID: ALA2093106

PubChem CID: 14142539

Max Phase: Preclinical

Molecular Formula: C14H19N

Molecular Weight: 201.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC=C=CCN(C)[C@@H](C)c1ccccc1

Standard InChI:  InChI=1S/C14H19N/c1-4-5-9-12-15(3)13(2)14-10-7-6-8-11-14/h4,6-11,13H,12H2,1-3H3/t5?,13-/m0/s1

Standard InChI Key:  GZAVCCSXCPNMJG-BZQJZJKOSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -4.1309    1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    0.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278    1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382    2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  3  5  1  0
  4  6  1  0
  4  7  1  0
  6  8  1  0
  6 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  1 13  2  0
 13 14  2  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2093106

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

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: 3.41

#Rotatable Bonds: 4

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: 8.35

CX LogP: 3.69

CX LogD: 2.69

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.67

Np Likeness Score: -0.32

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