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

• ChemBase ID: 309692
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN
• Canonical SMILES: NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C11H15N3/c1-8(2)14-10-6-4-3-5-9(10)13-11(14)7-12/h3-6,8H,7,12H2,1-2H3
• InChIKey: XPKLFQHHXODWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methanamine
• IUPAC Traditional name: (1-isopropyl-1,3-benzodiazol-2-yl)methanamine
• Synonyms: 1-(1-isopropyl-1H-benzimidazol-2-yl)methanamine

Database IDs

• CAS Number: 920464-24-0
• MDL Number: MFCD11103304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0012845
• LogD (pH = 7.4): 0.6878647
• Log P: 1.455498
• Molar Refractivity: 56.833 cm^3
• Polarizability: 23.516666 Å^3
• Polar Surface Area: 43.84 Å^2