N-{[1-(3,5-dimethylphenyl)cyclopropyl]methyl}cyclopropanamine hydrochloride

• ChemBase ID: 285395
• Molecular Formular: C15H22ClN
• Molecular Mass: 251.79488
• Monoisotopic Mass: 251.14407739
• SMILES: C1(c2cc(cc(c2)C)C)(CC1)CNC1CC1.Cl
• Canonical SMILES: Cc1cc(cc(c1)C)C1(CC1)CNC1CC1.Cl
• InChI: InChI=1S/C15H21N.ClH/c1-11-7-12(2)9-13(8-11)15(5-6-15)10-16-14-3-4-14;/h7-9,14,16H,3-6,10H2,1-2H3;1H
• InChIKey: CUDFQLNTNVYNRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,5-dimethylphenyl)cyclopropyl]methyl}cyclopropanamine hydrochloride
• IUPAC Traditional name: N-{[1-(3,5-dimethylphenyl)cyclopropyl]methyl}cyclopropanamine hydrochloride
• Synonyms: N-{[1-(3,5-dimethylphenyl)cyclopropyl]methyl}cyclopropanamine hydrochloride

Database IDs

• MDL Number: MFCD20731252
• PubChem SID: 180670926
• PubChem CID: 56828154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.38388166
• LogD (pH = 7.4): 1.2216614
• Log P: 3.5919108
• Molar Refractivity: 68.4221 cm^3
• Polarizability: 26.791468 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.595

Product Information

• Purity: 95%