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

• ChemBase ID: 238736
• Molecular Formular: C12H17BrN2
• Molecular Mass: 269.18078
• Monoisotopic Mass: 268.05751055
• SMILES: N1(Cc2ccc(Br)cc2)CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1ccc(cc1)Br
• InChI: InChI=1S/C12H17BrN2/c13-11-3-1-10(2-4-11)9-15-7-5-12(14)6-8-15/h1-4,12H,5-9,14H2
• InChIKey: DDPNUBVUABSUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10033711
• PubChem SID: 164294646
• PubChem CID: 23312456

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

Physical Property

• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%