4-methoxy-N-(propan-2-yl)aniline

• ChemBase ID: 24838
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: N(c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)NC(C)C
• InChI: InChI=1S/C10H15NO/c1-8(2)11-9-4-6-10(12-3)7-5-9/h4-8,11H,1-3H3
• InChIKey: ZVAXFKMPKLESSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(propan-2-yl)aniline
• IUPAC Traditional name: N-isopropyl-4-methoxyaniline
• Synonyms: N-Isopropyl-N-(4-methoxyphenyl)amine

Database IDs

• MDL Number: MFCD00800379
• PubChem SID: 160988145
• PubChem CID: 2759498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3537537
• LogD (pH = 7.4): 2.0396097
• Log P: 2.0617356
• Molar Refractivity: 51.8824 cm^3
• Polarizability: 19.517967 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false