2-(butan-2-yl)aniline

• ChemBase ID: 294333
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: Nc1ccccc1C(C)CC
• Canonical SMILES: CCC(c1ccccc1N)C
• InChI: InChI=1S/C10H15N/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8H,3,11H2,1-2H3
• InChIKey: XAGPXEVNCJHXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)aniline
• IUPAC Traditional name: 2-(sec-butyl)aniline
• Synonyms: 2-(sec-Butyl)aniline

Database IDs

• CAS Number: 55751-54-7
• MDL Number: MFCD00040573
• PubChem SID: 180679864
• PubChem CID: 108358

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8072217
• LogD (pH = 7.4): 2.8335514
• Log P: 2.8338976
• Molar Refractivity: 49.5502 cm^3
• Polarizability: 18.802475 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%