3-ethyl-4-methylaniline

• ChemBase ID: 243945
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1(c(ccc(c1)N)C)CC
• Canonical SMILES: CCc1cc(N)ccc1C
• InChI: InChI=1S/C9H13N/c1-3-8-6-9(10)5-4-7(8)2/h4-6H,3,10H2,1-2H3
• InChIKey: KOPYKGJAQCIPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methylaniline
• IUPAC Traditional name: 3-ethyl-4-methylaniline
• Synonyms: 3-ethyl-4-methylaniline

Database IDs

• MDL Number: MFCD04112753
• PubChem SID: 164299855
• PubChem CID: 13879877

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4589133
• LogD (pH = 7.4): 2.6133542
• Log P: 2.6157312
• Molar Refractivity: 45.4418 cm^3
• Polarizability: 16.874102 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%