4-ethyl-3-(propan-2-yl)aniline

• ChemBase ID: 797652
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: Nc1cc(c(cc1)CC)C(C)C
• Canonical SMILES: CCc1ccc(cc1C(C)C)N
• InChI: InChI=1S/C11H17N/c1-4-9-5-6-10(12)7-11(9)8(2)3/h5-8H,4,12H2,1-3H3
• InChIKey: OZYYHPHOVKGAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-(propan-2-yl)aniline
• IUPAC Traditional name: 4-ethyl-3-isopropylaniline
• Synonyms: 4-Ethyl-3-isopropylaniline

Database IDs

• CAS Number: 1899-06-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.216336
• LogD (pH = 7.4): 3.3453948
• Log P: 3.3473191
• Molar Refractivity: 54.5914 cm^3
• Polarizability: 20.566399 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%