SID103905643

ID: ALA1988201

Cas Number: 1282460-19-8

PubChem CID: 547246

Max Phase: Preclinical

Molecular Formula: C20H23N

Molecular Weight: 277.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1c2ccccc2CC(CCN(C)C)c2ccccc21

Standard InChI:  InChI=1S/C20H23N/c1-15-18-9-5-4-8-16(18)14-17(12-13-21(2)3)20-11-7-6-10-19(15)20/h4-11,17H,1,12-14H2,2-3H3

Standard InChI Key:  ODNWXHGQXNJQFP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.7548   -1.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775   -1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2  3  1  0
  2  4  1  0
  2  9  2  0
  3  6  1  0
  3 10  2  0
  4  5  1  0
  4 14  2  0
  5  7  1  0
  5 11  2  0
  6  8  1  0
  6 13  1  0
  7  8  1  0
  7 12  2  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
 15 16  2  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1988201

   N,N-Dimethyl-5-methylene-10,11-dihydro-5H-dibenzo(a,d)cycloheptene-10-ethylamine

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: 277.41

Molecular Weight (Monoisotopic): 277.1830

AlogP: 4.34

#Rotatable Bonds: 3

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.56

CX LogP: 4.71

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: 0.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays