methyl[(3-nitrophenyl)methyl]amine

• ChemBase ID: 66359
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: N(C)Cc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: CNCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O2/c1-9-6-7-3-2-4-8(5-7)10(11)12/h2-5,9H,6H2,1H3
• InChIKey: NTPAPKLGADEFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-nitrophenyl)methyl]amine
• IUPAC Traditional name: methyl[(3-nitrophenyl)methyl]amine
• Synonyms: N-methyl-N-(3-nitrobenzyl)amine; (3-Nitrobenzyl)methylamine

Database IDs

• CAS Number: 19499-61-7
• MDL Number: MFCD04115408
• PubChem SID: 162032097
• PubChem CID: 409439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6256485
• LogD (pH = 7.4): -0.26688617
• Log P: 1.4715788
• Molar Refractivity: 45.6265 cm^3
• Polarizability: 17.395002 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%