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

• ChemBase ID: 268007
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: N(c1cc(OC)ccc1)C(C)C.Cl
• Canonical SMILES: COc1cccc(c1)NC(C)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-8(2)11-9-5-4-6-10(7-9)12-3;/h4-8,11H,1-3H3;1H
• InChIKey: XUJUOPYPVMWOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547700
• PubChem SID: 164323917
• PubChem CID: 47003191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0059574
• LogD (pH = 7.4): 2.0609868
• Log P: 2.0617356
• Molar Refractivity: 51.8824 cm^3
• Polarizability: 19.519176 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.582

Product Information

• Purity: 95%