2,5-dimethyl-N-(propan-2-yl)aniline

• ChemBase ID: 268463
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1(NC(C)C)c(ccc(c1)C)C
• Canonical SMILES: CC(Nc1cc(C)ccc1C)C
• InChI: InChI=1S/C11H17N/c1-8(2)12-11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3
• InChIKey: OERDRTFZTDBHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-(propan-2-yl)aniline
• IUPAC Traditional name: N-isopropyl-2,5-dimethylaniline
• Synonyms: 2,5-dimethyl-N-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD11147290
• PubChem SID: 164324373
• PubChem CID: 16051592

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0990393
• LogD (pH = 7.4): 3.2440467
• Log P: 3.2462497
• Molar Refractivity: 55.5016 cm^3
• Polarizability: 20.568537 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.477

Product Information

• Purity: 95%