4-(butan-2-yloxy)aniline

• ChemBase ID: 21929
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: O(c1ccc(N)cc1)C(CC)C
• Canonical SMILES: CCC(Oc1ccc(cc1)N)C
• InChI: InChI=1S/C10H15NO/c1-3-8(2)12-10-6-4-9(11)5-7-10/h4-8H,3,11H2,1-2H3
• InChIKey: KBARUYSFNLJALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yloxy)aniline
• IUPAC Traditional name: 4-(sec-butoxy)aniline
• Synonyms: 4-(sec-Butoxy)aniline; (4-sec-butoxyphenyl)amine; 4-(butan-2-yloxy)aniline

Database IDs

• CAS Number: 59002-72-1
• MDL Number: MFCD09055134
• PubChem SID: 160985236
• PubChem CID: 13097722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.121834
• LogD (pH = 7.4): 2.280106
• Log P: 2.282554
• Molar Refractivity: 50.913 cm^3
• Polarizability: 19.518654 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.371

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%