N-benzyl-N-methyl-5-nitropyridin-2-amine

• ChemBase ID: 265602
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: [N+](=O)(c1cnc(N(Cc2ccccc2)C)cc1)[O-]
• Canonical SMILES: CN(c1ccc(cn1)[N+](=O)[O-])Cc1ccccc1
• InChI: InChI=1S/C13H13N3O2/c1-15(10-11-5-3-2-4-6-11)13-8-7-12(9-14-13)16(17)18/h2-9H,10H2,1H3
• InChIKey: UDCCELHBERLWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-5-nitropyridin-2-amine
• IUPAC Traditional name: N-benzyl-N-methyl-5-nitropyridin-2-amine
• Synonyms: N-benzyl-N-methyl-5-nitropyridin-2-amine

Database IDs

• MDL Number: MFCD05693829
• PubChem SID: 164321512
• PubChem CID: 3821838

CALCULATED PROPERTIES

• Molar Refractivity: 70.5805 cm^3
• Polarizability: 25.705547 Å^3
• Polar Surface Area: 61.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.122338
• LogD (pH = 7.4): 3.1225297
• Log P: 3.1225321

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%