N-(1-benzylpiperidin-4-ylidene)hydroxylamine

• ChemBase ID: 237928
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(Cc2ccccc2)CC/C(=N\O)/CC1
• Canonical SMILES: O/N=C/1\CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O/c15-13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,15H,6-10H2
• InChIKey: VIMRHNNRKUWOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-ylidene)hydroxylamine
• IUPAC Traditional name: N-(1-benzylpiperidin-4-ylidene)hydroxylamine
• Synonyms: N-(1-benzylpiperidin-4-ylidene)hydroxylamine

Database IDs

• MDL Number: MFCD00277794
• PubChem SID: 164293838
• PubChem CID: 70365

CALCULATED PROPERTIES

• Acid pKa: 11.4785795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.173003
• LogD (pH = 7.4): 0.506013
• Log P: 1.9070857
• Molar Refractivity: 60.8978 cm^3
• Polarizability: 23.597797 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.057

Product Information

• Purity: 95%