[(3-methoxyphenyl)methyl](propyl)amine

• ChemBase ID: 312254
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1c(OC)cccc1CNCCC
• Canonical SMILES: CCCNCc1cccc(c1)OC
• InChI: InChI=1S/C11H17NO/c1-3-7-12-9-10-5-4-6-11(8-10)13-2/h4-6,8,12H,3,7,9H2,1-2H3
• InChIKey: UDBXJQKNGYJALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxyphenyl)methyl](propyl)amine
• IUPAC Traditional name: [(3-methoxyphenyl)methyl](propyl)amine
• Synonyms: (3-methoxybenzyl)propylamine

Database IDs

• CAS Number: 764651-75-4
• MDL Number: MFCD07410194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94833165
• LogD (pH = 7.4): -0.04839112
• Log P: 2.2532537
• Molar Refractivity: 55.0418 cm^3
• Polarizability: 21.759176 Å^3
• Polar Surface Area: 21.26 Å^2