methyl[1-(3-nitrophenyl)ethyl]amine hydrochloride

• ChemBase ID: 250171
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: [N+](=O)(c1cc(C(NC)C)ccc1)[O-].Cl
• Canonical SMILES: CNC(c1cccc(c1)[N+](=O)[O-])C.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-7(10-2)8-4-3-5-9(6-8)11(12)13;/h3-7,10H,1-2H3;1H
• InChIKey: QXRISDFKZNATCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(3-nitrophenyl)ethyl]amine hydrochloride
• IUPAC Traditional name: methyl[1-(3-nitrophenyl)ethyl]amine hydrochloride
• Synonyms: N-methyl-N-[1-(3-nitrophenyl)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD07343849
• PubChem SID: 164306081
• PubChem CID: 16257255

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.245794
• LogD (pH = 7.4): 0.01091062
• Log P: 1.8881539
• Molar Refractivity: 51.0495 cm^3
• Polarizability: 19.232164 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.562

Product Information

• Purity: 95%
• Salt Data: HCl