[(3-nitrophenyl)methyl](prop-2-en-1-yl)amine hydrochloride

• ChemBase ID: 265361
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: [N+](=O)(c1cc(CNCC=C)ccc1)[O-].Cl
• Canonical SMILES: C=CCNCc1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C10H12N2O2.ClH/c1-2-6-11-8-9-4-3-5-10(7-9)12(13)14;/h2-5,7,11H,1,6,8H2;1H
• InChIKey: CMBVZGYCHFHEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-nitrophenyl)methyl](prop-2-en-1-yl)amine hydrochloride
• IUPAC Traditional name: [(3-nitrophenyl)methyl](prop-2-en-1-yl)amine hydrochloride
• Synonyms: [(3-nitrophenyl)methyl](prop-2-en-1-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD07110321
• PubChem SID: 164321271
• PubChem CID: 17294019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6687477
• LogD (pH = 7.4): 0.9688178
• Log P: 2.2028286
• Molar Refractivity: 55.7934 cm^3
• Polarizability: 20.829 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.027

Product Information

• Purity: 95%