3,5-dimethoxy-4-(propan-2-yl)aniline hydrochloride

• ChemBase ID: 248017
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1(c(cc(cc1OC)N)OC)C(C)C.Cl
• Canonical SMILES: COc1cc(N)cc(c1C(C)C)OC.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-7(2)11-9(13-3)5-8(12)6-10(11)14-4;/h5-7H,12H2,1-4H3;1H
• InChIKey: VGNHQEHUUJGTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-4-(propan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 4-isopropyl-3,5-dimethoxyaniline hydrochloride
• Synonyms: 3,5-dimethoxy-4-(propan-2-yl)aniline hydrochloride

Database IDs

• PubChem SID: 164303927
• PubChem CID: 71758362

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0602055
• LogD (pH = 7.4): 2.07381
• Log P: 2.0739865
• Molar Refractivity: 57.8756 cm^3
• Polarizability: 21.949173 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.66

Product Information

• Purity: 95%