3-(4-ethoxyphenyl)prop-2-en-1-amine

• ChemBase ID: 246946
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C(=C\CN)/c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)/C=C/CN
• InChI: InChI=1S/C11H15NO/c1-2-13-11-7-5-10(6-8-11)4-3-9-12/h3-8H,2,9,12H2,1H3
• InChIKey: IWCYSGZCRCQHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)prop-2-en-1-amine
• IUPAC Traditional name: 3-(4-ethoxyphenyl)prop-2-en-1-amine
• Synonyms: 3-(4-ethoxyphenyl)prop-2-en-1-amine

Database IDs

• MDL Number: MFCD19623039
• PubChem SID: 164302856
• PubChem CID: 54776010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0800099
• LogD (pH = 7.4): -0.14224346
• Log P: 1.9080666
• Molar Refractivity: 56.0618 cm^3
• Polarizability: 21.60371 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%