4-methoxy-2-methylaniline hydrochloride

• ChemBase ID: 53496
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: c1(c(ccc(c1)OC)N)C.Cl
• Canonical SMILES: COc1ccc(c(c1)C)N.Cl
• InChI: InChI=1S/C8H11NO.ClH/c1-6-5-7(10-2)3-4-8(6)9;/h3-5H,9H2,1-2H3;1H
• InChIKey: YTMCAZORUSVXCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-methylaniline hydrochloride
• IUPAC Traditional name: 4-methoxy-2-methylaniline hydrochloride
• Synonyms: (4-Methoxy-2-methylphenyl)amine hydrochloride

Database IDs

• MDL Number: MFCD00155304
• PubChem SID: 162058259
• PubChem CID: 22408455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3818203
• LogD (pH = 7.4): 1.4983593
• Log P: 1.50007
• Molar Refractivity: 42.2628 cm^3
• Polarizability: 15.750857 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false