4,5-dimethoxy-2-methylaniline

• ChemBase ID: 8395
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(c(cc(c(c1)C)N)OC)OC
• Canonical SMILES: COc1cc(N)c(cc1OC)C
• InChI: InChI=1S/C9H13NO2/c1-6-4-8(11-2)9(12-3)5-7(6)10/h4-5H,10H2,1-3H3
• InChIKey: BLAYBVPASDNLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41864-45-3
• MDL Number: MFCD00130067
• PubChem SID: 160971702
• PubChem CID: 266585

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: 108-110°C; 39 - 41°C
• Hydrophobicity(logP): 1.133

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 95%