4-butyl-N-methylaniline hydrochloride

• ChemBase ID: 286168
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: c1(NC)ccc(cc1)CCCC.Cl
• Canonical SMILES: CCCCc1ccc(cc1)NC.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-3-4-5-10-6-8-11(12-2)9-7-10;/h6-9,12H,3-5H2,1-2H3;1H
• InChIKey: FXSJCMJODJKLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602734
• PubChem SID: 180671699
• PubChem CID: 18686526

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1614487
• LogD (pH = 7.4): 3.2912169
• Log P: 3.2931514
• Molar Refractivity: 55.096 cm^3
• Polarizability: 20.648617 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.727

Product Information

• Purity: 95%