2-(1H-imidazol-1-yl)-1-phenylethan-1-amine

• ChemBase ID: 306572
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(cncc1)CC(c1ccccc1)N
• Canonical SMILES: NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C11H13N3/c12-11(8-14-7-6-13-9-14)10-4-2-1-3-5-10/h1-7,9,11H,8,12H2
• InChIKey: NYQHWEIQMDYXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-phenylethan-1-amine
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-phenylethanamine
• Synonyms: 2-(1H-imidazol-1-yl)-1-phenylethanamine

Database IDs

• CAS Number: 24169-72-0
• MDL Number: MFCD03821625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.396585
• LogD (pH = 7.4): -0.7043887
• Log P: 1.0657083
• Molar Refractivity: 56.1421 cm^3
• Polarizability: 21.877298 Å^3
• Polar Surface Area: 43.84 Å^2