4-methoxy-N-{[4-(propan-2-yl)phenyl]methyl}aniline

• ChemBase ID: 243349
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(ccc(CNc2ccc(cc2)OC)cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)NCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H21NO/c1-13(2)15-6-4-14(5-7-15)12-18-16-8-10-17(19-3)11-9-16/h4-11,13,18H,12H2,1-3H3
• InChIKey: JWLRKARDJWMCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{[4-(propan-2-yl)phenyl]methyl}aniline
• IUPAC Traditional name: N-[(4-isopropylphenyl)methyl]-4-methoxyaniline
• Synonyms: N-(4-isopropylbenzyl)-N-(4-methoxyphenyl)amine

Database IDs

• MDL Number: MFCD04519881
• PubChem SID: 164299259
• PubChem CID: 964795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.148436
• LogD (pH = 7.4): 4.2562704
• Log P: 4.257835
• Molar Refractivity: 81.5184 cm^3
• Polarizability: 30.910069 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.619

Product Information

• Purity: 95%