[(4-ethoxyphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 312545
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C(=C)CNCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CNCC=C
• InChI: InChI=1S/C12H17NO/c1-3-9-13-10-11-5-7-12(8-6-11)14-4-2/h3,5-8,13H,1,4,9-10H2,2H3
• InChIKey: QSPQYVFGEBMVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(4-ethoxyphenyl)methyl](prop-2-en-1-yl)amine
• Synonyms: N-(4-ethoxybenzyl)-2-propen-1-amine

Database IDs

• CAS Number: 889949-84-2
• MDL Number: MFCD07406273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5880551
• LogD (pH = 7.4): 0.8642132
• Log P: 2.461981
• Molar Refractivity: 59.6805 cm^3
• Polarizability: 23.371704 Å^3
• Polar Surface Area: 21.26 Å^2