4-(2-methylpropoxy)aniline

• ChemBase ID: 18083
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: O(c1ccc(N)cc1)CC(C)C
• Canonical SMILES: CC(COc1ccc(cc1)N)C
• InChI: InChI=1S/C10H15NO/c1-8(2)7-12-10-5-3-9(11)4-6-10/h3-6,8H,7,11H2,1-2H3
• InChIKey: NDHJFACYRWUMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropoxy)aniline
• IUPAC Traditional name: 4-(2-methylpropoxy)aniline
• Synonyms: 4-Isobutoxy-phenylamine; 4-isobutoxyaniline; (4-isobutoxyphenyl)amine

Database IDs

• CAS Number: 5198-04-9
• MDL Number: MFCD01009861
• PubChem SID: 160981390
• PubChem CID: 5039140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0665019
• LogD (pH = 7.4): 2.2284358
• Log P: 2.2309518
• Molar Refractivity: 50.9658 cm^3
• Polarizability: 19.518803 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false