4-(bromomethyl)piperidine

• ChemBase ID: 180266
• Molecular Formular: C6H12BrN
• Molecular Mass: 178.07018
• Monoisotopic Mass: 177.01531139
• SMILES: N1CCC(CBr)CC1
• Canonical SMILES: BrCC1CCNCC1
• InChI: InChI=1S/C6H12BrN/c7-5-6-1-3-8-4-2-6/h6,8H,1-5H2
• InChIKey: UHEVNPHRPRHQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)piperidine
• IUPAC Traditional name: 4-(bromomethyl)piperidine
• Synonyms: 4-Bromomethyl piperidine

Database IDs

• CAS Number: 69719-84-2
• PubChem SID: 164236176
• PubChem CID: 13503216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1056623
• LogD (pH = 7.4): -1.6478211
• Log P: 1.125869
• Molar Refractivity: 39.2702 cm^3
• Polarizability: 15.285396 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true