(E)-N-(4-amino-1-phenylbutylidene)hydroxylamine hydrochloride

• ChemBase ID: 254042
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: N(=C(\c1ccccc1)/CCCN)/O.Cl
• Canonical SMILES: NCCC/C(=N\O)/c1ccccc1.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c11-8-4-7-10(12-13)9-5-2-1-3-6-9;/h1-3,5-6,13H,4,7-8,11H2;1H/b12-10+
• InChIKey: RTCOAVIGDKVPRM-VHPXAQPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(4-amino-1-phenylbutylidene)hydroxylamine hydrochloride
• IUPAC Traditional name: (E)-N-(4-amino-1-phenylbutylidene)hydroxylamine hydrochloride
• Synonyms: 4-amino-1-phenylbutan-1-one oxime hydrochloride

Database IDs

• MDL Number: MFCD09403627
• PubChem SID: 164309952
• PubChem CID: 42941133

CALCULATED PROPERTIES

• Acid pKa: 8.872458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8653544
• LogD (pH = 7.4): -1.1187047
• Log P: 0.079612836
• Molar Refractivity: 53.0966 cm^3
• Polarizability: 20.631815 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.67

Product Information

• Purity: 95%
• Salt Data: HCl