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

• ChemBase ID: 124935
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN.Cl
• Canonical SMILES: NCc1nc2c(n1C(C)C)cccc2.Cl
• InChI: InChI=1S/C11H15N3.ClH/c1-8(2)14-10-6-4-3-5-9(10)13-11(14)7-12;/h3-6,8H,7,12H2,1-2H3;1H
• InChIKey: LQBPHKFPVJZABY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219288
• PubChem CID: 52997064

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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl