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

• ChemBase ID: 312485
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C(=C)CNCc1cc(OCC)ccc1
• Canonical SMILES: C=CCNCc1cccc(c1)OCC
• InChI: InChI=1S/C12H17NO/c1-3-8-13-10-11-6-5-7-12(9-11)14-4-2/h3,5-7,9,13H,1,4,8,10H2,2H3
• InChIKey: BBRAQQGHNHYVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(3-ethoxyphenyl)methyl](prop-2-en-1-yl)amine
• Synonyms: N-(3-ethoxybenzyl)-2-propen-1-amine

Database IDs

• CAS Number: 893570-43-9
• MDL Number: MFCD07410226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5611683
• LogD (pH = 7.4): 0.9322863
• Log P: 2.461981
• Molar Refractivity: 59.6805 cm^3
• Polarizability: 23.371737 Å^3
• Polar Surface Area: 21.26 Å^2