4-butyl-2-methylaniline hydrochloride

• ChemBase ID: 84608
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: Nc1ccc(cc1C)CCCC.Cl
• Canonical SMILES: CCCCc1ccc(c(c1)C)N.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-3-4-5-10-6-7-11(12)9(2)8-10;/h6-8H,3-5,12H2,1-2H3;1H
• InChIKey: KRISGZWHOSCQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-2-methylaniline hydrochloride
• IUPAC Traditional name: 4-butyl-2-methylaniline hydrochloride
• Synonyms: 4-butyl-2-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD00277703
• PubChem SID: 162071724
• PubChem CID: 2782277

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