1-(1-phenylethyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 238189
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: c1(n(c2c(n1)cccc2)C(c1ccccc1)C)N
• Canonical SMILES: Nc1nc2c(n1C(c1ccccc1)C)cccc2
• InChI: InChI=1S/C15H15N3/c1-11(12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)17-15(18)16/h2-11H,1H3,(H2,16,17)
• InChIKey: MIHMSHYCJPFPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenylethyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-(1-phenylethyl)-1,3-benzodiazol-2-amine
• Synonyms: 1-(1-phenylethyl)-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD11202268
• PubChem SID: 164294099
• PubChem CID: 43148798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.094515
• LogD (pH = 7.4): 2.929007
• Log P: 3.4795523
• Molar Refractivity: 73.0703 cm^3
• Polarizability: 29.051493 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.123

Product Information

• Purity: 95%