3,4-dimethyl-5-(propan-2-yl)aniline

• ChemBase ID: 796302
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: Nc1cc(c(c(c1)C)C)C(C)C
• Canonical SMILES: Nc1cc(C)c(c(c1)C(C)C)C
• InChI: InChI=1S/C11H17N/c1-7(2)11-6-10(12)5-8(3)9(11)4/h5-7H,12H2,1-4H3
• InChIKey: CKEGSDFUJAYXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-5-(propan-2-yl)aniline
• IUPAC Traditional name: 3-isopropyl-4,5-dimethylaniline
• Synonyms: 3-Isopropyl-4,5-diMethylaniline

Database IDs

• CAS Number: 96155-99-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.206733
• LogD (pH = 7.4): 3.4127848
• Log P: 3.4161718
• Molar Refractivity: 55.0316 cm^3
• Polarizability: 20.485882 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%