(1H-1,3-benzodiazol-2-ylmethyl)(tert-butyl)amine hydrochloride

• ChemBase ID: 123685
• Molecular Formular: C12H18ClN3
• Molecular Mass: 239.74442
• Monoisotopic Mass: 239.11892527
• SMILES: n1c([nH]c2c1cccc2)CNC(C)(C)C.Cl
• Canonical SMILES: CC(NCc1nc2c([nH]1)cccc2)(C)C.Cl
• InChI: InChI=1S/C12H17N3.ClH/c1-12(2,3)13-8-11-14-9-6-4-5-7-10(9)15-11;/h4-7,13H,8H2,1-3H3,(H,14,15);1H
• InChIKey: XMYAKMCAYSQIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)(tert-butyl)amine hydrochloride
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)(tert-butyl)amine hydrochloride
• Synonyms: N-((1H-benzo[d]imidazol-2-yl)methyl)-2-methylpropan-2-amine hydrochloride

Database IDs

• PubChem SID: 162218038
• PubChem CID: 51051902

CALCULATED PROPERTIES

• Acid pKa: 11.485598
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8655525
• LogD (pH = 7.4): 0.8034734
• Log P: 1.944979
• Molar Refractivity: 61.3491 cm^3
• Polarizability: 25.449245 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl