4-methyl-N-{[2-(3-methylbutoxy)phenyl]methyl}aniline

• ChemBase ID: 28984
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: c1(CNc2ccc(cc2)C)c(OCCC(C)C)cccc1
• Canonical SMILES: CC(CCOc1ccccc1CNc1ccc(cc1)C)C
• InChI: InChI=1S/C19H25NO/c1-15(2)12-13-21-19-7-5-4-6-17(19)14-20-18-10-8-16(3)9-11-18/h4-11,15,20H,12-14H2,1-3H3
• InChIKey: ULMOHSXYJMETSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[2-(3-methylbutoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 4-methyl-N-{[2-(3-methylbutoxy)phenyl]methyl}aniline
• Synonyms: N-[2-(Isopentyloxy)benzyl]-4-methylaniline

Database IDs

• MDL Number: MFCD10687642
• PubChem SID: 160992291
• PubChem CID: 28308141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1129613
• LogD (pH = 7.4): 5.136852
• Log P: 5.137165
• Molar Refractivity: 90.791 cm^3
• Polarizability: 34.605305 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false