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

• ChemBase ID: 243073
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(c(ccc(c1)N)C(C)C)OC
• Canonical SMILES: COc1cc(N)ccc1C(C)C
• InChI: InChI=1S/C10H15NO/c1-7(2)9-5-4-8(11)6-10(9)12-3/h4-7H,11H2,1-3H3
• InChIKey: COCGABNYJQPRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(propan-2-yl)aniline
• IUPAC Traditional name: 4-isopropyl-3-methoxyaniline
• Synonyms: 3-methoxy-4-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD20701079
• PubChem SID: 164298983
• PubChem CID: 59598683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1981971
• LogD (pH = 7.4): 2.2312198
• Log P: 2.2316577
• Molar Refractivity: 51.4124 cm^3
• Polarizability: 19.439577 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.031

Product Information

• Purity: 95%