2-methoxy-3-(propan-2-yl)aniline

• ChemBase ID: 52984
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(cccc(c1OC)C(C)C)N
• Canonical SMILES: COc1c(N)cccc1C(C)C
• InChI: InChI=1S/C10H15NO/c1-7(2)8-5-4-6-9(11)10(8)12-3/h4-7H,11H2,1-3H3
• InChIKey: RXCDLZYADCEBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-(propan-2-yl)aniline
• IUPAC Traditional name: 3-isopropyl-2-methoxyaniline
• Synonyms: 3-Isopropyl-2-methoxyaniline

Database IDs

• CAS Number: 723334-17-6
• MDL Number: MFCD09750011
• PubChem SID: 162057747
• PubChem CID: 24729454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.170111
• LogD (pH = 7.4): 2.2308254
• Log P: 2.2316577
• Molar Refractivity: 51.4124 cm^3
• Polarizability: 19.441433 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%