2-aminonorbornane hydrochloride

ID: ALA3736429

Cas Number: 65481-69-8

PubChem CID: 518934

Product Number: E727060, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H14ClN

Molecular Weight: 111.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NC1CC2CCC1C2

Standard InChI:  InChI=1S/C7H13N.ClH/c8-7-4-5-1-2-6(7)3-5;/h5-7H,1-4,8H2;1H

Standard InChI Key:  IZZMPZQAQTXAHW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3296   -3.1984    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -3.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -1.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  9  5  1  0
  2  9  1  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: 111.19

Molecular Weight (Monoisotopic): 111.1048

AlogP: 1.13

#Rotatable Bonds: ┄

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.48

CX LogP: 0.92

CX LogD: -1.84

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.50

Np Likeness Score: 0.66

References

1. Zhao X, Zhang Z, Cui W, Chen S, Zhou Y, Dong J, Jie Y, Wan J, Xu Y, Hu W.  (2015)  Identification of camphor derivatives as novel M2 ion channel inhibitors of influenza A virus,  6  (4): [10.1039/C4MD00515E]

Source

Source(1):

• Scientific Literature