2,6-dimethyl-4-(propan-2-yl)aniline hydrochloride

• ChemBase ID: 245831
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: c1(cc(c(c(c1)C)N)C)C(C)C.Cl
• Canonical SMILES: CC(c1cc(C)c(c(c1)C)N)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-7(2)10-5-8(3)11(12)9(4)6-10;/h5-7H,12H2,1-4H3;1H
• InChIKey: WCKNNBAWKUYEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-(propan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 4-isopropyl-2,6-dimethylaniline hydrochloride
• Synonyms: 2,6-dimethyl-4-(propan-2-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD23144158
• PubChem SID: 164301741
• PubChem CID: 21705059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3721735
• LogD (pH = 7.4): 3.4155889
• Log P: 3.4161718
• Molar Refractivity: 55.0316 cm^3
• Polarizability: 20.48605 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.24

Product Information

• Purity: 95%