4-methoxy-2-methyl-5-(propan-2-yl)aniline hydrochloride

• ChemBase ID: 12949
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1(c(cc(c(c1)N)C)OC)C(C)C.Cl
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)N.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-7(2)9-6-10(12)8(3)5-11(9)13-4;/h5-7H,12H2,1-4H3;1H
• InChIKey: FQMDGRJHBVBUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-methyl-5-(propan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 5-isopropyl-4-methoxy-2-methylaniline hydrochloride
• Synonyms: 5-Isopropyl-4-methoxy-2-methyl-phenylamine hydrochloride

Database IDs

• CAS Number: 473703-95-6
• MDL Number: MFCD02173763
• PubChem SID: 160976256
• PubChem CID: 2897066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5759654
• LogD (pH = 7.4): 2.742477
• Log P: 2.745079
• Molar Refractivity: 56.4536 cm^3
• Polarizability: 21.205214 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false