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

• ChemBase ID: 118089
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c(n(c2c1cccc2)CCCN)C
• Canonical SMILES: NCCCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C11H15N3/c1-9-13-10-5-2-3-6-11(10)14(9)8-4-7-12/h2-3,5-6H,4,7-8,12H2,1H3
• InChIKey: MEULDBLUXYRLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06803456
• PubChem SID: 162089748
• PubChem CID: 4379478

CALCULATED PROPERTIES

• Molar Refractivity: 57.1211 cm^3
• Polarizability: 23.434793 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8401647
• LogD (pH = 7.4): -1.8205279
• Log P: 0.86922073

PROPERTIES

Physical Property

• Partition Coefficient: 1.536
• Hydrophobicity(logP): 1.415

Product Information

• Purity: 95%; 95+%