3,5-dimethyl-N-{[4-(3-methylbutoxy)phenyl]methyl}aniline

• ChemBase ID: 28927
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: c1(NCc2ccc(cc2)OCCC(C)C)cc(cc(c1)C)C
• Canonical SMILES: CC(CCOc1ccc(cc1)CNc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C20H27NO/c1-15(2)9-10-22-20-7-5-18(6-8-20)14-21-19-12-16(3)11-17(4)13-19/h5-8,11-13,15,21H,9-10,14H2,1-4H3
• InChIKey: JQNKNIDLLOHRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-{[4-(3-methylbutoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3,5-dimethyl-N-{[4-(3-methylbutoxy)phenyl]methyl}aniline
• Synonyms: N-[4-(Isopentyloxy)benzyl]-3,5-dimethylaniline

Database IDs

• MDL Number: MFCD10687600
• PubChem SID: 160992234
• PubChem CID: 28308081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6321087
• LogD (pH = 7.4): 5.650349
• Log P: 5.6505866
• Molar Refractivity: 95.8322 cm^3
• Polarizability: 36.371983 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