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

• ChemBase ID: 306685
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c([nH]c2c1cc(cc2)C)C(N)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)N
• InChI: InChI=1S/C11H15N3/c1-3-8(12)11-13-9-5-4-7(2)6-10(9)14-11/h4-6,8H,3,12H2,1-2H3,(H,13,14)
• InChIKey: UAUIXCLRTQDOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884504-85-2
• MDL Number: MFCD05864555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.61199284
• LogD (pH = 7.4): 1.0090556
• Log P: 2.0631468
• Molar Refractivity: 56.828 cm^3
• Polarizability: 23.518099 Å^3
• Polar Surface Area: 54.7 Å^2