4-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]aniline

• ChemBase ID: 16998
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: c12c([nH]c(n1)CCc1ccc(cc1)N)ccc(c2)C
• Canonical SMILES: Nc1ccc(cc1)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C16H17N3/c1-11-2-8-14-15(10-11)19-16(18-14)9-5-12-3-6-13(17)7-4-12/h2-4,6-8,10H,5,9,17H2,1H3,(H,18,19)
• InChIKey: KWTFEALFRDBRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]aniline
• IUPAC Traditional name: 4-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]aniline
• Synonyms: 4-[2-(5-Methyl-1H-benzoimidazol-2-yl)-ethyl]-phenylamine

Database IDs

• MDL Number: MFCD06067715
• PubChem SID: 160980305
• PubChem CID: 6488084

CALCULATED PROPERTIES

• Acid pKa: 12.828737
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3245285
• LogD (pH = 7.4): 3.282574
• Log P: 3.3459725
• Molar Refractivity: 78.4737 cm^3
• Polarizability: 30.742546 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false