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

• ChemBase ID: 239053
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: c1(ccc(NC)cc1)C(C)C.Cl
• Canonical SMILES: CNc1ccc(cc1)C(C)C.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-8(2)9-4-6-10(11-3)7-5-9;/h4-8,11H,1-3H3;1H
• InChIKey: XTDXCQAFUGBJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378668
• PubChem SID: 164294963
• PubChem CID: 18686572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5674121
• LogD (pH = 7.4): 2.6892347
• Log P: 2.6910331
• Molar Refractivity: 50.4426 cm^3
• Polarizability: 18.800917 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.068

Product Information

• Purity: 95%