4-(butan-2-yl)aniline

• ChemBase ID: 45268
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1(ccc(N)cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)N)C
• InChI: InChI=1S/C10H15N/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8H,3,11H2,1-2H3
• InChIKey: NVVVQTNTLIAISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yl)aniline
• IUPAC Traditional name: 4-(sec-butyl)aniline
• Synonyms: 4-(sec-Butyl)aniline; (4-sec-Butylphenyl)amine

Database IDs

• CAS Number: 30273-11-1
• MDL Number: MFCD00010223
• PubChem SID: 162050031
• PubChem CID: 121771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.745523
• LogD (pH = 7.4): 2.832664
• Log P: 2.8338976
• Molar Refractivity: 49.5502 cm^3
• Polarizability: 18.801504 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%