methyl[2-(4-nitrophenyl)ethyl]amine

• ChemBase ID: 811892
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: N(CCc1ccc(cc1)[N+](=O)[O-])C
• Canonical SMILES: CNCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H12N2O2/c1-10-7-6-8-2-4-9(5-3-8)11(12)13/h2-5,10H,6-7H2,1H3
• InChIKey: PTPPVTUXJDJAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-nitrophenyl)ethyl]amine
• IUPAC Traditional name: methyl[2-(4-nitrophenyl)ethyl]amine
• Synonyms: N-METHYL-[2-(4-NITRO-PHENYL)-ETHYL]-AMINE

Database IDs

• CAS Number: 166943-39-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4546473
• LogD (pH = 7.4): -0.6959981
• Log P: 1.7602401
• Molar Refractivity: 50.3815 cm^3
• Polarizability: 19.159662 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%