1-(1H-1,3-benzodiazol-2-yl)-2-methylpropan-1-amine hydrochloride

• ChemBase ID: 233823
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: c1(nc2c([nH]1)cccc2)C(N)C(C)C.Cl
• Canonical SMILES: NC(c1nc2c([nH]1)cccc2)C(C)C.Cl
• InChI: InChI=1S/C11H15N3.ClH/c1-7(2)10(12)11-13-8-5-3-4-6-9(8)14-11;/h3-7,10H,12H2,1-2H3,(H,13,14);1H
• InChIKey: CYUBREHSYAXDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-2-methylpropan-1-amine hydrochloride
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)-2-methylpropan-1-amine hydrochloride
• Synonyms: 1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD08445277
• PubChem SID: 164289733
• PubChem CID: 43810415

CALCULATED PROPERTIES

• Acid pKa: 11.405397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.79261744
• LogD (pH = 7.4): 0.8038331
• Log P: 1.9146984
• Molar Refractivity: 56.2584 cm^3
• Polarizability: 23.601982 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%
• Salt Data: HCl