methyl[(4-nitrophenyl)methyl]amine

• ChemBase ID: 258707
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: [N+](=O)(c1ccc(cc1)CNC)[O-]
• Canonical SMILES: CNCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O2/c1-9-6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3
• InChIKey: JLKRJHPQNYVSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00666471
• PubChem SID: 164314617
• PubChem CID: 409440

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6518486
• LogD (pH = 7.4): -0.36229643
• Log P: 1.4715788
• Molar Refractivity: 46.6307 cm^3
• Polarizability: 17.39495 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.253

Product Information

• Purity: 95%