(furan-2-ylmethyl)({[4-(2-methylpropoxy)phenyl]methyl})amine

• ChemBase ID: 29145
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: c1(occc1)CNCc1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)CNCc1ccco1)C
• InChI: InChI=1S/C16H21NO2/c1-13(2)12-19-15-7-5-14(6-8-15)10-17-11-16-4-3-9-18-16/h3-9,13,17H,10-12H2,1-2H3
• InChIKey: QXRZDOQAYBRZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)({[4-(2-methylpropoxy)phenyl]methyl})amine
• IUPAC Traditional name: (furan-2-ylmethyl)({[4-(2-methylpropoxy)phenyl]methyl})amine
• Synonyms: 2-Furyl-N-(4-isobutoxybenzyl)methanamine

Database IDs

• MDL Number: MFCD10687772
• PubChem SID: 160992452
• PubChem CID: 28308403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1653912
• LogD (pH = 7.4): 2.8720024
• Log P: 3.4029462
• Molar Refractivity: 76.5169 cm^3
• Polarizability: 30.04029 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false