3-(2-methylpropoxy)aniline

• ChemBase ID: 18279
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1c(OCC(C)C)cccc1N
• Canonical SMILES: CC(COc1cccc(c1)N)C
• InChI: InChI=1S/C10H15NO/c1-8(2)7-12-10-5-3-4-9(11)6-10/h3-6,8H,7,11H2,1-2H3
• InChIKey: XWYOPVIODQBPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropoxy)aniline
• IUPAC Traditional name: 3-(2-methylpropoxy)aniline
• Synonyms: 3-Isobutoxy-phenylamine; 3-(2-methylpropoxy)aniline

Database IDs

• CAS Number: 37532-43-7
• MDL Number: MFCD06800805
• PubChem SID: 160981586
• PubChem CID: 6486608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2151692
• LogD (pH = 7.4): 2.2307494
• Log P: 2.2309518
• Molar Refractivity: 50.9658 cm^3
• Polarizability: 19.52002 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.461

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%