dimethyl[3-(4-nitrophenoxy)propyl]amine hydrochloride

• ChemBase ID: 180129
• Molecular Formular: C11H17ClN2O3
• Molecular Mass: 260.71728
• Monoisotopic Mass: 260.09277009
• SMILES: [N+](=O)(c1ccc(cc1)OCCCN(C)C)[O-].Cl
• Canonical SMILES: CN(CCCOc1ccc(cc1)[N+](=O)[O-])C.Cl
• InChI: InChI=1S/C11H16N2O3.ClH/c1-12(2)8-3-9-16-11-6-4-10(5-7-11)13(14)15;/h4-7H,3,8-9H2,1-2H3;1H
• InChIKey: ZNJIGBZPBRFXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[3-(4-nitrophenoxy)propyl]amine hydrochloride
• IUPAC Traditional name: dimethyl[3-(4-nitrophenoxy)propyl]amine hydrochloride
• Synonyms: N,N-Dimethyl-3-(4-nitrophenoxy)-1-propanamine HCl

Database IDs

• CAS Number: 91430-80-7
• PubChem SID: 164236039
• PubChem CID: 53484268

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4754353
• LogD (pH = 7.4): -0.018809572
• Log P: 1.834163
• Molar Refractivity: 62.7304 cm^3
• Polarizability: 23.605959 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true