Benzyl-(2,2-dimethyl-adamantan-1-yl)-amine

ID: ALA2203578

Chembl Id: CHEMBL2203578

PubChem CID: 71452180

Max Phase: Preclinical

Molecular Formula: C19H27N

Molecular Weight: 269.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C2CC3CC(C2)CC1(NCc1ccccc1)C3

Standard InChI:  InChI=1S/C19H27N/c1-18(2)17-9-15-8-16(10-17)12-19(18,11-15)20-13-14-6-4-3-5-7-14/h3-7,15-17,20H,8-13H2,1-2H3

Standard InChI Key:  LVZBBDOQXVJIPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2203578

   N-benzyl-2,2-dimethyladamantan-1-amine

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: 269.43

Molecular Weight (Monoisotopic): 269.2143

AlogP: 4.38

#Rotatable Bonds: 3

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.11

CX LogP: 4.37

CX LogD: 1.77

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: 0.18

References

1. Torres E, Fernández R, Miquet S, Font-Bardia M, Vanderlinden E, Naesens L, Vázquez S..  (2012)  Synthesis and Anti-influenza A Virus Activity of 2,2-Dialkylamantadines and Related Compounds.,  3  (12): [PMID:24900429] [10.1021/ml300279b]

Source

Source(1):

• Scientific Literature