{[3-(2-methylpropoxy)phenyl]methyl}(1-phenylethyl)amine

• ChemBase ID: 29017
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: N(C(c1ccccc1)C)Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)CNC(c1ccccc1)C)C
• InChI: InChI=1S/C19H25NO/c1-15(2)14-21-19-11-7-8-17(12-19)13-20-16(3)18-9-5-4-6-10-18/h4-12,15-16,20H,13-14H2,1-3H3
• InChIKey: DSOPMSXNCUKBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-methylpropoxy)phenyl]methyl}(1-phenylethyl)amine
• IUPAC Traditional name: {[3-(2-methylpropoxy)phenyl]methyl}(1-phenylethyl)amine
• Synonyms: N-(3-Isobutoxybenzyl)-1-phenyl-1-ethanamine

Database IDs

• MDL Number: MFCD10687668
• PubChem SID: 160992324
• PubChem CID: 46736200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6929116
• LogD (pH = 7.4): 3.1163704
• Log P: 4.7592745
• Molar Refractivity: 88.5448 cm^3
• Polarizability: 35.087017 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false