[(4-ethoxyphenyl)methyl](propyl)amine

• ChemBase ID: 312414
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(ccc(cc1)CNCCC)OCC
• Canonical SMILES: CCCNCc1ccc(cc1)OCC
• InChI: InChI=1S/C12H19NO/c1-3-9-13-10-11-5-7-12(8-6-11)14-4-2/h5-8,13H,3-4,9-10H2,1-2H3
• InChIKey: MBSKUJLYIMXZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethoxyphenyl)methyl](propyl)amine
• IUPAC Traditional name: [(4-ethoxyphenyl)methyl](propyl)amine
• Synonyms: (4-ethoxybenzyl)propylamine

Database IDs

• CAS Number: 869942-62-1
• MDL Number: MFCD04526889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5972014
• LogD (pH = 7.4): 0.24850902
• Log P: 2.6100616
• Molar Refractivity: 59.7904 cm^3
• Polarizability: 23.60538 Å^3
• Polar Surface Area: 21.26 Å^2