3-phenylprop-2-en-1-amine

• ChemBase ID: 273975
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: C(=C\CN)/c1ccccc1
• Canonical SMILES: NC/C=C/c1ccccc1
• InChI: InChI=1S/C9H11N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8,10H2
• InChIKey: RDAFNSMYPSHCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylprop-2-en-1-amine; (2E)-3-phenylprop-2-en-1-amine
• IUPAC Traditional name: 3-phenylprop-2-en-1-amine; (2E)-3-phenylprop-2-en-1-amine
• Synonyms: 3-phenylprop-2-en-1-amine; (2E)-3-phenyl-2-propen-1-amine

Database IDs

• CAS Number: 5586-89-0
• MDL Number: MFCD00062777
• PubChem SID: 164329885
• PubChem CID: 6008559

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2791467
• LogD (pH = 7.4): -0.34138015
• Log P: 1.7089299
• Molar Refractivity: 44.85 cm^3
• Polarizability: 17.299046 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.708

Product Information

• Purity: 95%