(E)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propylidene]hydroxylamine

• ChemBase ID: 34328
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: N1(CCN(CC1)CC(C)(C)/C=N/O)C
• Canonical SMILES: O/N=C/C(CN1CCN(CC1)C)(C)C
• InChI: InChI=1S/C10H21N3O/c1-10(2,8-11-14)9-13-6-4-12(3)5-7-13/h8,14H,4-7,9H2,1-3H3/b11-8+
• InChIKey: YRXNIQZGKXJUFH-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propylidene]hydroxylamine
• Synonyms: (1E)-2,2-Dimethyl-3-(4-methylpiperazin-1-yl)-propanal oxime

Database IDs

• MDL Number: MFCD12027051
• PubChem SID: 160997635
• PubChem CID: 25219458

CALCULATED PROPERTIES

• Acid pKa: 10.606224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3815465
• LogD (pH = 7.4): -0.7057336
• Log P: 0.5098719
• Molar Refractivity: 58.794 cm^3
• Polarizability: 22.891203 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false