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

• ChemBase ID: 268097
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: N(c1cc(ccc1)C)C(C)C.Cl
• Canonical SMILES: CC(Nc1cccc(c1)C)C.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-8(2)11-10-6-4-5-9(3)7-10;/h4-8,11H,1-3H3;1H
• InChIKey: ALCCWNRACTUXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622055
• PubChem SID: 164324007
• PubChem CID: 47003217

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5601647
• LogD (pH = 7.4): 2.7301636
• Log P: 2.7328284
• Molar Refractivity: 50.4604 cm^3
• Polarizability: 18.80326 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.978

Product Information

• Purity: 95%