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

• ChemBase ID: 268622
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: N(c1ccc(cc1)OC)C(C)C.Cl
• Canonical SMILES: COc1ccc(cc1)NC(C)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-8(2)11-9-4-6-10(12-3)7-5-9;/h4-8,11H,1-3H3;1H
• InChIKey: QMHSROVDQOBKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08456857
• PubChem SID: 164324532
• PubChem CID: 47003371

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

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.582

Product Information

• Purity: 95%