4-phenylbut-3-en-2-amine

• ChemBase ID: 278844
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: C(=C\C(N)C)/c1ccccc1
• Canonical SMILES: CC(/C=C/c1ccccc1)N
• InChI: InChI=1S/C10H13N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9H,11H2,1H3
• InChIKey: QPVUUOXSCVQZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbut-3-en-2-amine
• IUPAC Traditional name: 4-phenylbut-3-en-2-amine
• Synonyms: 4-phenylbut-3-en-2-amine

Database IDs

• MDL Number: MFCD20231518
• PubChem SID: 164334754
• PubChem CID: 6442398

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.87989277
• LogD (pH = 7.4): -0.114504635
• Log P: 2.125505
• Molar Refractivity: 49.2688 cm^3
• Polarizability: 19.145374 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%