(1S)-1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 266199
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: n1(cnc2c1cccc2)c1ccc(cc1)[C@@H](N)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)n1cnc2c1cccc2)N
• InChI: InChI=1S/C15H15N3/c1-11(16)12-6-8-13(9-7-12)18-10-17-14-4-2-3-5-15(14)18/h2-11H,16H2,1H3/t11-/m0/s1
• InChIKey: JWKQQHRYFAEGCX-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: (1S)-1-[4-(1,3-benzodiazol-1-yl)phenyl]ethanamine
• Synonyms: (1S)-1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD09829606
• PubChem SID: 164322109
• PubChem CID: 25324450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2853719
• LogD (pH = 7.4): -0.09054809
• Log P: 2.2849
• Molar Refractivity: 82.8543 cm^3
• Polarizability: 30.27643 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.935

Product Information

• Purity: 95%