3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide

C8H16Cl2NO5P — CID 23323362

IUPAC3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide
SMILESO=C(CCP(=O)(OCCCl)OCCCl)NCO
InChIInChI=1S/C8H16Cl2NO5P/c9-2-4-15-17(14,16-5-3-10)6-1-8(13)11-7-12/h12H,1-7H2,(H,11,13)
InChIKeyRJPPELKZKOSIBP-UHFFFAOYSA-N
MW308.10 g/mol
LogP1.15
Rot. Bonds10

About 3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide

3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide (PubChem CID 23323362) has the molecular formula C8H16Cl2NO5P and a molecular weight of 308.10 g/mol. Its IUPAC name is 3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide.

Molecular Properties

Compound Name3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide
PubChem CID23323362
Molecular FormulaC8H16Cl2NO5P
Molecular Weight308.10 g/mol
Exact Mass307.01
IUPAC Name3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide
SMILESO=C(CCP(=O)(OCCCl)OCCCl)NCO
InChIInChI=1S/C8H16Cl2NO5P/c9-2-4-15-17(14,16-5-3-10)6-1-8(13)11-7-12/h12H,1-7H2,(H,11,13)
InChIKeyRJPPELKZKOSIBP-UHFFFAOYSA-N
XLogP1.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid
CID 159007307
3-dipropoxyphosphoryl-N-methylpropanamide
CID 88662399
1-chloro-2-[2-chloroethoxy(2-ethylsulfanylethyl)phosphoryl]oxyethane
CID 71380771
3-dipropoxyphosphorylpropanoic acid
CID 34250012
2-chloroethoxyphosphonamidic acid
CID 154086077
N-(2-diethoxyphosphorylethyl)pentanamide
CID 150373666
2-[carboxymethoxy(2-chloroethoxy)phosphoryl]oxyacetic acid
CID 165361262
4-diethoxyphosphoryl-1-hydroxybutan-2-one
CID 11009594
4-amino-N,N'-bis(hydroxymethyl)-4-[3-(hydroxymethylamino)-3-oxopropyl]heptanediamide
CID 58593439
N-(hydroxymethyl)propanamide;methylphosphonic acid
CID 175038682
2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate
CID 87671485
N-(2-diethoxyphosphorylethyl)heptanamide
CID 143289197

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide?
The IUPAC name of 3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide (CID 23323362) is 3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide.
What is the SMILES notation for 3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide?
The canonical SMILES for 3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide is O=C(CCP(=O)(OCCCl)OCCCl)NCO.
What is the InChIKey of 3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide?
The InChIKey is RJPPELKZKOSIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2NO5P/c9-2-4-15-17(14,16-5-3-10)6-1-8(13)11-7-12/h12H,1-7H2,(H,11,13).
What are the key properties of 3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide?
3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide has a molecular weight of 308.10 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-chloroethoxy)phosphoryl]-N-(hydroxymethyl)propanamide is sourced from PubChem (CID 23323362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).