1-N-(3-phenylprop-2-en-1-yl)benzene-1,2-diamine

• ChemBase ID: 73436
• Molecular Formular: C15H16N2
• Molecular Mass: 224.30094
• Monoisotopic Mass: 224.13134852
• SMILES: N(c1ccccc1N)C/C=C/c1ccccc1
• Canonical SMILES: Nc1ccccc1NC/C=C/c1ccccc1
• InChI: InChI=1S/C15H16N2/c16-14-10-4-5-11-15(14)17-12-6-9-13-7-2-1-3-8-13/h1-11,17H,12,16H2
• InChIKey: UJTDSOLEQLKCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(3-phenylprop-2-en-1-yl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(3-phenylprop-2-en-1-yl)benzene-1,2-diamine
• Synonyms: N-(3-Phenylprop-2-en-1-yl)benzene-1,2-diamine

Database IDs

• CAS Number: 130964-01-1
• MDL Number: MFCD06245365
• PubChem SID: 162038356
• PubChem CID: 6508892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8739045
• LogD (pH = 7.4): 2.9504185
• Log P: 2.9514868
• Molar Refractivity: 75.8834 cm^3
• Polarizability: 27.63538 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic