N-(4-bromophenyl)-1-methylpiperidin-4-amine

• ChemBase ID: 267016
• Molecular Formular: C12H17BrN2
• Molecular Mass: 269.18078
• Monoisotopic Mass: 268.05751055
• SMILES: N1(CCC(Nc2ccc(Br)cc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)Nc1ccc(cc1)Br
• InChI: InChI=1S/C12H17BrN2/c1-15-8-6-12(7-9-15)14-11-4-2-10(13)3-5-11/h2-5,12,14H,6-9H2,1H3
• InChIKey: DEKGLRDTPBZZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-1-methylpiperidin-4-amine
• IUPAC Traditional name: N-(4-bromophenyl)-1-methylpiperidin-4-amine
• Synonyms: N-(4-bromophenyl)-1-methylpiperidin-4-amine

Database IDs

• MDL Number: MFCD11144879
• PubChem SID: 164322926
• PubChem CID: 13336314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.89396626
• LogD (pH = 7.4): 0.7548331
• Log P: 2.2415826
• Molar Refractivity: 69.3257 cm^3
• Polarizability: 26.016699 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.864

Product Information

• Purity: 95%