1-[(4-bromophenyl)methyl]piperidin-4-amine hydrochloride

• ChemBase ID: 124794
• Molecular Formular: C12H18BrClN2
• Molecular Mass: 305.64172
• Monoisotopic Mass: 304.03418827
• SMILES: N1(Cc2ccc(Br)cc2)CCC(CC1)N.Cl
• Canonical SMILES: NC1CCN(CC1)Cc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C12H17BrN2.ClH/c13-11-3-1-10(2-4-11)9-15-7-5-12(14)6-8-15;/h1-4,12H,5-9,14H2;1H
• InChIKey: HLABLTIONMNODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]piperidin-4-amine hydrochloride
• Synonyms: 1-(4-bromobenzyl)piperidin-4-amine hydrochloride

Database IDs

• PubChem SID: 162219147
• PubChem CID: 52997044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0082726
• LogD (pH = 7.4): -0.8451007
• Log P: 1.894573
• Molar Refractivity: 67.6053 cm^3
• Polarizability: 26.383453 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl