1-tert-butyl-1H-benzo[d]imidazol-2-amine

ID: ALA2270740

Chembl Id: CHEMBL2270740

Cas Number: 35681-38-0

PubChem CID: 15034538

Max Phase: Preclinical

Molecular Formula: C11H15N3

Molecular Weight: 189.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)n1c(N)nc2ccccc21

Standard InChI:  InChI=1S/C11H15N3/c1-11(2,3)14-9-7-5-4-6-8(9)13-10(14)12/h4-7H,1-3H3,(H2,12,13)

Standard InChI Key:  HDEFXNYIQDDCSW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2270740

   1-tert-butyl-1H-1,3-benzodiazol-2-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: 189.26

Molecular Weight (Monoisotopic): 189.1266

AlogP: 2.37

#Rotatable Bonds: ┄

Polar Surface Area: 43.84

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.60

CX LogP: 2.39

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: -0.94

References

1. Vlaovic D, Canadanovic-Brunet J, Balaz J, Juranic I, Djokovic D, Mackenzie K.  (1992)  Synthesis, AntiBacteriol, and Antifungal Activities of Some New Benzimidazoles,  56  (2): [10.1271/bbb.56.199]

Source

Source(1):

• Scientific Literature