4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]aniline

• ChemBase ID: 13099
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: c1ccc2c(c1)nc(n2C)CCc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)CCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H17N3/c1-19-15-5-3-2-4-14(15)18-16(19)11-8-12-6-9-13(17)10-7-12/h2-7,9-10H,8,11,17H2,1H3
• InChIKey: UYYUYDDKLNGZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]aniline
• IUPAC Traditional name: 4-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]aniline
• Synonyms: 4-[2-(1-Methyl-1H-benzoimidazol-2-yl)-ethyl]-phenylamine

Database IDs

• MDL Number: MFCD02765700
• PubChem SID: 160976406
• PubChem CID: 746140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4005084
• LogD (pH = 7.4): 3.0371656
• Log P: 3.0562272
• Molar Refractivity: 78.3292 cm^3
• Polarizability: 30.741169 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false