[(4-methoxy-3-nitrophenyl)methyl](methyl)amine hydrochloride

• ChemBase ID: 268390
• Molecular Formular: C9H13ClN2O3
• Molecular Mass: 232.66412
• Monoisotopic Mass: 232.06146997
• SMILES: [N+](=O)(c1c(ccc(c1)CNC)OC)[O-].Cl
• Canonical SMILES: CNCc1ccc(c(c1)[N+](=O)[O-])OC.Cl
• InChI: InChI=1S/C9H12N2O3.ClH/c1-10-6-7-3-4-9(14-2)8(5-7)11(12)13;/h3-5,10H,6H2,1-2H3;1H
• InChIKey: OMHKSPISAWUBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxy-3-nitrophenyl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(4-methoxy-3-nitrophenyl)methyl](methyl)amine hydrochloride
• Synonyms: [(4-methoxy-3-nitrophenyl)methyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD16622105
• PubChem SID: 164324300
• PubChem CID: 47003307

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7834116
• LogD (pH = 7.4): -0.4248661
• Log P: 1.3139076
• Molar Refractivity: 53.0939 cm^3
• Polarizability: 19.936075 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.192

Product Information

• Purity: 95%