methyl[2-(2-nitrophenoxy)ethyl]amine

• ChemBase ID: 290576
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: O=[N+](c1ccccc1OCCNC)[O-]
• Canonical SMILES: CNCCOc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H12N2O3/c1-10-6-7-14-9-5-3-2-4-8(9)11(12)13/h2-5,10H,6-7H2,1H3
• InChIKey: YWTUCZRYMNKHKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(2-nitrophenoxy)ethyl]amine
• IUPAC Traditional name: methyl[2-(2-nitrophenoxy)ethyl]amine
• Synonyms: N-Methyl-2-(2-nitrophenoxy)ethanamine

Database IDs

• CAS Number: 1038700-63-8
• PubChem SID: 180676107
• PubChem CID: 28338397

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7633032
• LogD (pH = 7.4): -0.5821086
• Log P: 1.3911554
• Molar Refractivity: 51.5661 cm^3
• Polarizability: 19.940504 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%