(2-Benzyl-buta-2,3-dienyl)-methyl-amine

ID: ALA9068

PubChem CID: 12937842

Max Phase: Preclinical

Molecular Formula: C12H15N

Molecular Weight: 173.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C=C(CNC)Cc1ccccc1

Standard InChI:  InChI=1S/C12H15N/c1-3-11(10-13-2)9-12-7-5-4-6-8-12/h4-8,13H,1,9-10H2,2H3

Standard InChI Key:  ICYCCDCKMJABTK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8542   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -0.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  2  0
  4  2  1  0
  5  7  1  0
  6  4  1  0
  7  2  1  0
  8  5  1  0
  9  6  2  0
 10  6  1  0
 11 10  2  0
 12  9  1  0
 13 11  1  0
 13 12  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA9068

   CID 12937842

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: 173.26

Molecular Weight (Monoisotopic): 173.1204

AlogP: 2.16

#Rotatable Bonds: 4

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: 9.12

CX LogP: 2.60

CX LogD: 0.88

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: 0.04

References

1. Sahlberg C, Ross SB, Fagervall I, Ask AL, Claesson A..  (1983)  Synthesis and monoamine oxidase inhibitory activities of alpha-allenic amines in vivo and in vitro. Different activities of two enantiomeric allenes.,  26  (7): [PMID:6864731] [10.1021/jm00361a017]

Source

Source(1):

• Scientific Literature