2-(1H-1,3-benzodiazol-2-yl)propan-2-amine

• ChemBase ID: 118788
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c1(nc2c([nH]1)cccc2)C(N)(C)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)(N)C
• InChI: InChI=1S/C10H13N3/c1-10(2,11)9-12-7-5-3-4-6-8(7)13-9/h3-6H,11H2,1-2H3,(H,12,13)
• InChIKey: GDPCSCXJFBPVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107296
• PubChem CID: 45501644

CALCULATED PROPERTIES

• Acid pKa: 11.34548
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3068635
• LogD (pH = 7.4): 0.23817265
• Log P: 1.459969
• Molar Refractivity: 51.9761 cm^3
• Polarizability: 21.754778 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.42

Product Information

• Purity: 95+%
• Salt Data: 2 HCl