3-(2-methylphenyl)cyclobutan-1-amine hydrochloride

• ChemBase ID: 283428
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: C1(c2c(C)cccc2)CC(C1)N.Cl
• Canonical SMILES: NC1CC(C1)c1ccccc1C.Cl
• InChI: InChI=1S/C11H15N.ClH/c1-8-4-2-3-5-11(8)9-6-10(12)7-9;/h2-5,9-10H,6-7,12H2,1H3;1H
• InChIKey: DJVNVFJMIZBGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)cyclobutan-1-amine hydrochloride
• IUPAC Traditional name: 3-(2-methylphenyl)cyclobutan-1-amine hydrochloride
• Synonyms: 3-(2-methylphenyl)cyclobutan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20502012
• PubChem SID: 180668959
• PubChem CID: 54595776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8015405
• LogD (pH = 7.4): -0.2899103
• Log P: 2.2189188
• Molar Refractivity: 51.4158 cm^3
• Polarizability: 20.230322 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.106

Product Information

• Purity: 95%