2,4,6-trimethyl-N-{[4-(propan-2-yl)phenyl]methyl}aniline

• ChemBase ID: 28891
• Molecular Formular: C19H25N
• Molecular Mass: 267.4085
• Monoisotopic Mass: 267.19869981
• SMILES: c1(NCc2ccc(cc2)C(C)C)c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)NCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H25N/c1-13(2)18-8-6-17(7-9-18)12-20-19-15(4)10-14(3)11-16(19)5/h6-11,13,20H,12H2,1-5H3
• InChIKey: ZKPAFMPLGRRAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-N-{[4-(propan-2-yl)phenyl]methyl}aniline
• IUPAC Traditional name: N-[(4-isopropylphenyl)methyl]-2,4,6-trimethylaniline
• Synonyms: N-(4-Isopropylbenzyl)-2,4,6-trimethylaniline

Database IDs

• MDL Number: MFCD10687574
• PubChem SID: 160992198
• PubChem CID: 28308053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.9326787
• LogD (pH = 7.4): 5.955472
• Log P: 5.9557705
• Molar Refractivity: 90.1788 cm^3
• Polarizability: 33.737442 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false