N-({2-[(dimethylamino)methyl]phenyl}methyl)cyclopropanamine dihydrochloride

• ChemBase ID: 55590
• Molecular Formular: C13H22Cl2N2
• Molecular Mass: 277.23318
• Monoisotopic Mass: 276.11600407
• SMILES: C1(CC1)NCc1c(CN(C)C)cccc1.Cl.Cl
• Canonical SMILES: CN(Cc1ccccc1CNC1CC1)C.Cl.Cl
• InChI: InChI=1S/C13H20N2.2ClH/c1-15(2)10-12-6-4-3-5-11(12)9-14-13-7-8-13;;/h3-6,13-14H,7-10H2,1-2H3;2*1H
• InChIKey: HUZJMTFIDSSUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(dimethylamino)methyl]phenyl}methyl)cyclopropanamine dihydrochloride
• IUPAC Traditional name: N-({2-[(dimethylamino)methyl]phenyl}methyl)cyclopropanamine dihydrochloride
• Synonyms: N-{2-[(Dimethylamino)methyl]-benzyl}cyclopropanamine dihydrochloride

Database IDs

• MDL Number: MFCD18071312
• PubChem SID: 162060353
• PubChem CID: 56773639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.276302
• LogD (pH = 7.4): -1.4145181
• Log P: 1.938556
• Molar Refractivity: 65.0599 cm^3
• Polarizability: 25.59517 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false