2,4-dimethyl-N-(propan-2-yl)aniline hydrochloride

• ChemBase ID: 263893
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: c1(NC(C)C)c(cc(cc1)C)C.Cl
• Canonical SMILES: CC(Nc1ccc(cc1C)C)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-8(2)12-11-6-5-9(3)7-10(11)4;/h5-8,12H,1-4H3;1H
• InChIKey: JTILBNHZUJTZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-(propan-2-yl)aniline hydrochloride
• IUPAC Traditional name: N-isopropyl-2,4-dimethylaniline hydrochloride
• Synonyms: 2,4-dimethyl-N-(propan-2-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD13196194
• PubChem SID: 164319803
• PubChem CID: 45792441

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9680195
• LogD (pH = 7.4): 3.241357
• Log P: 3.2462497
• Molar Refractivity: 55.5016 cm^3
• Polarizability: 20.568007 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.477

Product Information

• Purity: 95%