2-[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]ethan-1-amine hydrochloride

• ChemBase ID: 124842
• Molecular Formular: C13H20ClN3
• Molecular Mass: 253.771
• Monoisotopic Mass: 253.13457534
• SMILES: n1(c(nc2c1cccc2)CCN)CC(C)C.Cl
• Canonical SMILES: NCCc1nc2c(n1CC(C)C)cccc2.Cl
• InChI: InChI=1S/C13H19N3.ClH/c1-10(2)9-16-12-6-4-3-5-11(12)15-13(16)7-8-14;/h3-6,10H,7-9,14H2,1-2H3;1H
• InChIKey: LANPIOPVQFNPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219195
• PubChem CID: 52997047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0797768
• LogD (pH = 7.4): -0.030425282
• Log P: 2.163431
• Molar Refractivity: 66.1092 cm^3
• Polarizability: 27.128368 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl