2-(3,4-dimethylphenyl)cyclopropan-1-amine hydrochloride

• ChemBase ID: 271981
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: C1(CC1N)c1cc(c(cc1)C)C.Cl
• Canonical SMILES: NC1CC1c1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C11H15N.ClH/c1-7-3-4-9(5-8(7)2)10-6-11(10)12;/h3-5,10-11H,6,12H2,1-2H3;1H
• InChIKey: HDOLVWUASWHXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)cyclopropan-1-amine hydrochloride
• Synonyms: 2-(3,4-dimethylphenyl)cyclopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18089472
• PubChem SID: 164327891
• PubChem CID: 50988128

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6352967
• LogD (pH = 7.4): 0.18133865
• Log P: 2.3657253
• Molar Refractivity: 51.779 cm^3
• Polarizability: 20.147413 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.426

Product Information

• Purity: 95%