N-[(3-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 272297
• Molecular Formular: C14H19ClN2
• Molecular Mass: 250.76706
• Monoisotopic Mass: 250.1236763
• SMILES: N12CC(NCc3cc(Cl)ccc3)C(CC1)CC2
• Canonical SMILES: Clc1cccc(c1)CNC1CN2CCC1CC2
• InChI: InChI=1S/C14H19ClN2/c15-13-3-1-2-11(8-13)9-16-14-10-17-6-4-12(14)5-7-17/h1-3,8,12,14,16H,4-7,9-10H2
• InChIKey: YUHKRPGUMXSZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-[(3-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

Database IDs

• MDL Number: MFCD09189916
• PubChem SID: 164328207
• PubChem CID: 17158964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5338161
• LogD (pH = 7.4): 0.38721824
• Log P: 2.5112884
• Molar Refractivity: 72.0811 cm^3
• Polarizability: 28.518738 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.84

Product Information

• Purity: 95%