4-butyl-2-methylaniline

• ChemBase ID: 85779
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: Nc1ccc(cc1C)CCCC
• Canonical SMILES: CCCCc1ccc(c(c1)C)N
• InChI: InChI=1S/C11H17N/c1-3-4-5-10-6-7-11(12)9(2)8-10/h6-8H,3-5,12H2,1-2H3
• InChIKey: JTXOXRXZCAMPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-2-methylaniline
• IUPAC Traditional name: 4-butyl-2-methylaniline
• Synonyms: 4-Butyl-2-methylbenzenamine; 2-Methyl-4-butylaniline; 4-butyl-2-methylaniline

Database IDs

• CAS Number: 72072-16-3
• MDL Number: MFCD00190660
• PubChem SID: 162072895
• PubChem CID: 577772

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.436008
• LogD (pH = 7.4): 3.5039294
• Log P: 3.5048687
• Molar Refractivity: 54.6438 cm^3
• Polarizability: 20.567965 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH

DETAILS

Toronto Research Chemicals - B693290

Intermediate used for the preparation of a number of substituted acetamides which are antagonists of MDR proteins for treatment of drug-resistant cancers.