4,5-dimethoxy-2-methylaniline hydrochloride

• ChemBase ID: 231546
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1c(c(cc(c1OC)OC)C)N.Cl
• Canonical SMILES: COc1cc(N)c(cc1OC)C.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-6-4-8(11-2)9(12-3)5-7(6)10;/h4-5H,10H2,1-3H3;1H
• InChIKey: LEOFMBJTZAYLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-methylaniline hydrochloride
• IUPAC Traditional name: 4,5-dimethoxy-2-methylaniline hydrochloride
• Synonyms: 4,5-dimethoxy-2-methylaniline hydrochloride

Database IDs

• CAS Number: 41864-45-3
• MDL Number: MFCD07282813
• PubChem SID: 164287456
• PubChem CID: 16240356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3027922
• LogD (pH = 7.4): 1.3418767
• Log P: 1.3423988
• Molar Refractivity: 48.726 cm^3
• Polarizability: 18.267868 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.133

Product Information

• Purity: 95%
• Salt Data: HCl