3-methoxy-5-methylaniline

• ChemBase ID: 70098
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: Nc1cc(cc(c1)C)OC
• Canonical SMILES: COc1cc(C)cc(c1)N
• InChI: InChI=1S/C8H11NO/c1-6-3-7(9)5-8(4-6)10-2/h3-5H,9H2,1-2H3
• InChIKey: SIYIMMXOEYEZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-methylaniline
• IUPAC Traditional name: 3-methoxy-5-methylaniline
• Synonyms: 3-Methoxy-5-methylphenylamine

Database IDs

• CAS Number: 66584-31-4
• MDL Number: MFCD11036303
• PubChem SID: 162035823
• PubChem CID: 44533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4757783
• LogD (pH = 7.4): 1.4997555
• Log P: 1.50007
• Molar Refractivity: 42.2628 cm^3
• Polarizability: 15.752004 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

Product Information

• Purity: 95+%; 98%