(rel)-Bornylamine

ID: ALA3735331

Cas Number: 32511-34-5

PubChem CID: 6553267

Product Number: R475718, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H19N

Molecular Weight: 153.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N)C2

Standard InChI:  InChI=1S/C10H19N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6,11H2,1-3H3/t7-,8+,10+/m1/s1

Standard InChI Key:  MDFWXZBEVCOVIO-WEDXCCLWSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.1700    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -2.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297    2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140   -1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  8  4  1  0
  1  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  1
  1 12  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA3735331

   (R)-(+)-Bornylamine

Molecule Features

Natural Product: Yes

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: 153.27

Molecular Weight (Monoisotopic): 153.1517

AlogP: 2.16

#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: 10.17

CX LogP: 1.88

CX LogD: -0.70

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.57

Np Likeness Score: 1.62

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