N-(pentan-2-yl)aniline

• ChemBase ID: 263534
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: N(c1ccccc1)C(CCC)C
• Canonical SMILES: CCCC(Nc1ccccc1)C
• InChI: InChI=1S/C11H17N/c1-3-7-10(2)12-11-8-5-4-6-9-11/h4-6,8-10,12H,3,7H2,1-2H3
• InChIKey: HULIKQJHXKLBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pentan-2-yl)aniline
• IUPAC Traditional name: N-(pentan-2-yl)aniline
• Synonyms: N-(pentan-2-yl)aniline

Database IDs

• MDL Number: MFCD11138746
• PubChem SID: 164319444
• PubChem CID: 520291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0421424
• LogD (pH = 7.4): 3.1843452
• Log P: 3.186498
• Molar Refractivity: 54.5442 cm^3
• Polarizability: 20.731869 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.537

Product Information

• Purity: 95%