propyl N-{3-[bis(2H3)methylamino]propyl}carbamate

• ChemBase ID: 176991
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: N(CCCNC(=O)OCCC)(C)C
• Canonical SMILES: CCCOC(=O)NCCCN(C)C
• InChI: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
• InChIKey: WZZLDXDUQPOXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl N-{3-[bis(^2H₃)methylamino]propyl}carbamate
• IUPAC Traditional name: propyl N-{3-[bis(^2H₃)methylamino]propyl}carbamate
• Synonyms: N-[3-(Dimethylamino-d6)propyl]carbamic Acid Propyl Ester; SN 39744-d6 N-(γ-Dimethylaminopropyl-d6)carbamic Acid Propyl Ester; Plantacur-d6; Plantacur E-d6; Propamocarb-d6

Database IDs

• PubChem SID: 164232901
• PubChem CID: 46782788

CALCULATED PROPERTIES

• Acid pKa: 16.18004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5532193
• LogD (pH = 7.4): -1.1219842
• Log P: 0.7706135
• Molar Refractivity: 53.1433 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P758462

Labelled carbamate fungicide used in the agriculture industry

REFERENCES

• Judelson, H., et al.: Mol. Plant Pathol., 7, 17 (2005)
• Grunwald, N., et al.: Phytopathol., 96, 1397 (2005)
• Celik, L., et al.: Chem. Res. Toxicol., 21, 2195 (2005)