[(4-methoxyphenyl)methyl]({[3-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase ID: 28826
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(OC(C)C)cc(CNCc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CNCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C18H23NO2/c1-14(2)21-18-6-4-5-16(11-18)13-19-12-15-7-9-17(20-3)10-8-15/h4-11,14,19H,12-13H2,1-3H3
• InChIKey: JIDKNSYALTVJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl]({[3-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: [(3-isopropoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine
• Synonyms: N-(3-Isopropoxybenzyl)(4-methoxyphenyl)methanamine

Database IDs

• MDL Number: MFCD10687532
• PubChem SID: 160992133
• PubChem CID: 28307999

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7138768
• LogD (pH = 7.4): 2.2374449
• Log P: 3.7141082
• Molar Refractivity: 86.0124 cm^3
• Polarizability: 33.873455 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false