N-({2-benzylbicyclo[2.2.1]heptan-2-yl}methyl)cyclopropanamine hydrochloride

• ChemBase ID: 286180
• Molecular Formular: C18H26ClN
• Molecular Mass: 291.85874
• Monoisotopic Mass: 291.17537752
• SMILES: C1(C2CC(C1)CC2)(Cc1ccccc1)CNC1CC1.Cl
• Canonical SMILES: c1ccc(cc1)CC1(CNC2CC2)CC2CC1CC2.Cl
• InChI: InChI=1S/C18H25N.ClH/c1-2-4-14(5-3-1)11-18(13-19-17-8-9-17)12-15-6-7-16(18)10-15;/h1-5,15-17,19H,6-13H2;1H
• InChIKey: QKKPGHRMMZZDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-benzylbicyclo[2.2.1]heptan-2-yl}methyl)cyclopropanamine hydrochloride
• IUPAC Traditional name: N-({2-benzylbicyclo[2.2.1]heptan-2-yl}methyl)cyclopropanamine hydrochloride
• Synonyms: N-({2-benzylbicyclo[2.2.1]heptan-2-yl}methyl)cyclopropanamine hydrochloride

Database IDs

• MDL Number: MFCD21602739
• PubChem SID: 180671711
• PubChem CID: 72149072

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7860532
• LogD (pH = 7.4): 1.4243968
• Log P: 4.0090866
• Molar Refractivity: 79.4377 cm^3
• Polarizability: 31.754173 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 4.928

Product Information

• Purity: 95%