3-methoxy-N-[(2E)-3-phenylprop-2-en-1-yl]aniline

• ChemBase ID: 176635
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: c1(cccc(c1)NC/C=C/c1ccccc1)OC
• Canonical SMILES: COc1cccc(c1)NC/C=C/c1ccccc1
• InChI: InChI=1S/C16H17NO/c1-18-16-11-5-10-15(13-16)17-12-6-9-14-7-3-2-4-8-14/h2-11,13,17H,12H2,1H3/b9-6+
• InChIKey: LWLWLTGJUXMEHE-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-[(2E)-3-phenylprop-2-en-1-yl]aniline
• IUPAC Traditional name: 3-methoxy-N-[(2E)-3-phenylprop-2-en-1-yl]aniline
• Synonyms: 3-Methoxy-N-(3-phenyl-2-propen-1-yl)benzenamine; N-(3-Phenyl-2-propenyl)-3-methoxyaniline

Database IDs

• CAS Number: 1076199-32-0
• PubChem SID: 164232545
• PubChem CID: 29986421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6072183
• LogD (pH = 7.4): 3.6225426
• Log P: 3.6227415
• Molar Refractivity: 77.6462 cm^3
• Polarizability: 28.993473 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid