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

• ChemBase ID: 312348
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1(c(OCC)cccc1)CNCC=C
• Canonical SMILES: C=CCNCc1ccccc1OCC
• InChI: InChI=1S/C12H17NO/c1-3-9-13-10-11-7-5-6-8-12(11)14-4-2/h3,5-8,13H,1,4,9-10H2,2H3
• InChIKey: HGOZAYLMJWJOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 893569-92-1
• MDL Number: MFCD07406275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31461647
• LogD (pH = 7.4): 1.3704493
• Log P: 2.461981
• Molar Refractivity: 59.6805 cm^3
• Polarizability: 23.371956 Å^3
• Polar Surface Area: 21.26 Å^2