4-(2-methylpropyl)aniline hydrochloride

• ChemBase ID: 240944
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: c1(N)ccc(CC(C)C)cc1.Cl
• Canonical SMILES: CC(Cc1ccc(cc1)N)C.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-8(2)7-9-3-5-10(11)6-4-9;/h3-6,8H,7,11H2,1-2H3;1H
• InChIKey: UTCFJKHTXFCRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)aniline hydrochloride
• IUPAC Traditional name: 4-isobutyl-phenylamine hydrochloride
• Synonyms: 4-(2-methylpropyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD22392239
• PubChem SID: 164296854
• PubChem CID: 71756667

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.738087
• LogD (pH = 7.4): 2.8325484
• Log P: 2.8338976
• Molar Refractivity: 49.5502 cm^3
• Polarizability: 18.802198 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.871

Product Information

• Purity: 95%