[(3-ethoxyphenyl)methyl](1-phenylethyl)amine

• ChemBase ID: 29014
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: N(C(c1ccccc1)C)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CNC(c1ccccc1)C
• InChI: InChI=1S/C17H21NO/c1-3-19-17-11-7-8-15(12-17)13-18-14(2)16-9-5-4-6-10-16/h4-12,14,18H,3,13H2,1-2H3
• InChIKey: MRVPCJNRVNUKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethoxyphenyl)methyl](1-phenylethyl)amine
• IUPAC Traditional name: [(3-ethoxyphenyl)methyl](1-phenylethyl)amine
• Synonyms: N-(3-Ethoxybenzyl)-1-phenyl-1-ethanamine

Database IDs

• MDL Number: MFCD07405657
• PubChem SID: 160992321
• PubChem CID: 4717303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80533224
• LogD (pH = 7.4): 2.2286339
• Log P: 3.8717794
• Molar Refractivity: 79.5492 cm^3
• Polarizability: 31.39314 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false