4-[3-(diethylamino)propoxy]-2-nitroaniline

• ChemBase ID: 76453
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: Nc1ccc(cc1[N+](=O)[O-])OCCCN(CC)CC
• Canonical SMILES: CCN(CCCOc1ccc(c(c1)[N+](=O)[O-])N)CC
• InChI: InChI=1S/C13H21N3O3/c1-3-15(4-2)8-5-9-19-11-6-7-12(14)13(10-11)16(17)18/h6-7,10H,3-5,8-9,14H2,1-2H3
• InChIKey: RLZDJZIGHJAPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(diethylamino)propoxy]-2-nitroaniline
• IUPAC Traditional name: 4-[3-(diethylamino)propoxy]-2-nitroaniline
• Synonyms: 4-[3-(Diethylamino)propoxy]-2-nitroaniline

Database IDs

• MDL Number: MFCD06796305
• PubChem SID: 162041357
• PubChem CID: 17998991

CALCULATED PROPERTIES

• Acid pKa: 17.075123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0691282
• LogD (pH = 7.4): -0.0041320217
• Log P: 2.3688529
• Molar Refractivity: 76.928 cm^3
• Polarizability: 28.432547 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant