N-(2,2-dimethylpropyl)aniline

• ChemBase ID: 118834
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: N(CC(C)(C)C)c1ccccc1
• Canonical SMILES: CC(CNc1ccccc1)(C)C
• InChI: InChI=1S/C11H17N/c1-11(2,3)9-12-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3
• InChIKey: VSKKJZDWXKPOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethylpropyl)aniline
• IUPAC Traditional name: N-(2,2-dimethylpropyl)aniline
• Synonyms: N-(2,2-dimethylpropyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD14584899
• PubChem SID: 162102830
• PubChem CID: 571508

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9008422
• LogD (pH = 7.4): 3.0657594
• Log P: 3.068328
• Molar Refractivity: 54.3941 cm^3
• Polarizability: 20.731995 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.265

Product Information

• Purity: 95+%
• Salt Data: HCl