(3S)-N-[(4-bromophenyl)methyl]piperidin-3-amine dihydrochloride

• ChemBase ID: 90824
• Molecular Formular: C12H19BrCl2N2
• Molecular Mass: 342.10266
• Monoisotopic Mass: 340.01086598
• SMILES: N1C[C@@H](NCc2ccc(cc2)Br)CCC1.Cl.Cl
• Canonical SMILES: Brc1ccc(cc1)CN[C@H]1CCCNC1.Cl.Cl
• InChI: InChI=1S/C12H17BrN2.2ClH/c13-11-5-3-10(4-6-11)8-15-12-2-1-7-14-9-12;;/h3-6,12,14-15H,1-2,7-9H2;2*1H/t12-;;/m0../s1
• InChIKey: ZCUZMBOLTCNPCA-LTCKWSDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-[(4-bromophenyl)methyl]piperidin-3-amine dihydrochloride
• IUPAC Traditional name: (3S)-N-[(4-bromophenyl)methyl]piperidin-3-amine dihydrochloride
• Synonyms: (3S)-N-(4-Bromobenzyl)piperidin-3-amine dihydrochloride; 4-({[(3S)-Piperidin-3-yl]amino}methyl)-1-bromobenzene dihydrochloride; (3S)-3-[(4-Bromobenzyl)amino]piperidine dihydrochloride

Database IDs

• PubChem SID: 162104877
• PubChem CID: 53256924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.887185
• LogD (pH = 7.4): 0.15836331
• Log P: 2.4015083
• Molar Refractivity: 66.8644 cm^3
• Polarizability: 26.383482 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive