2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine

• ChemBase ID: 306686
• Molecular Formular: C12H17N3
• Molecular Mass: 203.28348
• Monoisotopic Mass: 203.14224756
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(N)C(C)C
• Canonical SMILES: CC(C(c1nc2c([nH]1)ccc(c2)C)N)C
• InChI: InChI=1S/C12H17N3/c1-7(2)11(13)12-14-9-5-4-8(3)6-10(9)15-12/h4-7,11H,13H2,1-3H3,(H,14,15)
• InChIKey: FYXUYWWJKLWESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine
• IUPAC Traditional name: 2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine
• Synonyms: 2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propan-1-amine

Database IDs

• CAS Number: 7031-53-0
• MDL Number: MFCD12168669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.28413156
• LogD (pH = 7.4): 1.3134103
• Log P: 2.4281197
• Molar Refractivity: 61.2996 cm^3
• Polarizability: 25.365122 Å^3
• Polar Surface Area: 54.7 Å^2