[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methanamine

• ChemBase ID: 121187
• Molecular Formular: C12H17N3
• Molecular Mass: 203.28348
• Monoisotopic Mass: 203.14224756
• SMILES: n1(c(nc2c1cccc2)CN)CC(C)C
• Canonical SMILES: NCc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C12H17N3/c1-9(2)8-15-11-6-4-3-5-10(11)14-12(15)7-13/h3-6,9H,7-8,13H2,1-2H3
• InChIKey: PGHUMDTVWDGGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methanamine
• IUPAC Traditional name: [1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methanamine
• Synonyms: (1-isobutyl-1H-benzo[d]imidazol-2-yl)methanamine

Database IDs

• PubChem SID: 162215540
• PubChem CID: 28303777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5319523
• LogD (pH = 7.4): 1.1570157
• Log P: 1.9264182
• Molar Refractivity: 61.4098 cm^3
• Polarizability: 25.36382 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true