2-methyl-N-[(3-nitrophenyl)methyl]aniline hydrochloride

• ChemBase ID: 76803
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: [N+](=O)(c1cccc(c1)CNc1ccccc1C)[O-].Cl
• Canonical SMILES: Cc1ccccc1NCc1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C14H14N2O2.ClH/c1-11-5-2-3-8-14(11)15-10-12-6-4-7-13(9-12)16(17)18;/h2-9,15H,10H2,1H3;1H
• InChIKey: NHNSYSOWRAAFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(3-nitrophenyl)methyl]aniline hydrochloride
• IUPAC Traditional name: 2-methyl-N-[(3-nitrophenyl)methyl]aniline hydrochloride
• Synonyms: 2-Methyl-N-(3-nitrobenzyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD09028962
• PubChem SID: 162041705
• PubChem CID: 44118626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.614123
• LogD (pH = 7.4): 3.623778
• Log P: 3.6239026
• Molar Refractivity: 73.2303 cm^3
• Polarizability: 26.518728 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant