3,4,5-trimethylaniline

• ChemBase ID: 294359
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: Nc1cc(C)c(C)c(C)c1
• Canonical SMILES: Nc1cc(C)c(c(c1)C)C
• InChI: InChI=1S/C9H13N/c1-6-4-9(10)5-7(2)8(6)3/h4-5H,10H2,1-3H3
• InChIKey: BXCUMAUHMPSRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethylaniline
• IUPAC Traditional name: 3,4,5-trimethylaniline
• Synonyms: 3,4,5-Trimethylaniline

Database IDs

• CAS Number: 1639-31-2
• PubChem SID: 180679890
• PubChem CID: 74227

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4439273
• LogD (pH = 7.4): 2.6805377
• Log P: 2.6845841
• Molar Refractivity: 45.882 cm^3
• Polarizability: 16.79369 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%