2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine

C13H19Cl2N2O4P — CID 58463716

IUPAC2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine
SMILESCC(OP(C)(=O)N(CCCl)CCCl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19Cl2N2O4P/c1-11(12-3-5-13(6-4-12)17(18)19)21-22(2,20)16(9-7-14)10-8-15/h3-6,11H,7-10H2,1-2H3
InChIKeyZIMXUXRKXJUJBI-UHFFFAOYSA-N
MW369.19 g/mol
LogP4.27
Rot. Bonds9

About 2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine

2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine (PubChem CID 58463716) has the molecular formula C13H19Cl2N2O4P and a molecular weight of 369.19 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine
PubChem CID58463716
Molecular FormulaC13H19Cl2N2O4P
Molecular Weight369.19 g/mol
Exact Mass368.05
IUPAC Name2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine
SMILESCC(OP(C)(=O)N(CCCl)CCCl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19Cl2N2O4P/c1-11(12-3-5-13(6-4-12)17(18)19)21-22(2,20)16(9-7-14)10-8-15/h3-6,11H,7-10H2,1-2H3
InChIKeyZIMXUXRKXJUJBI-UHFFFAOYSA-N
XLogP4.27
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one
CID 58463667
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198272
2-(4-nitrophenyl)propylphosphonic acid
CID 174308043
1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
CID 23269240
2-chloro-N-(2-chloroethyl)-N-[chloro-[2-(4-nitrophenyl)propan-2-yloxy]phosphoryl]ethanamine;2-chloro-N-(2-chloroethyl)-N-dichlorophosphorylethanamine;2-(4-nitrophenyl)propan-2-ol
CID 158216666
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene
CID 67945283
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine (CID 58463716) is 2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine is CC(OP(C)(=O)N(CCCl)CCCl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine?
The InChIKey is ZIMXUXRKXJUJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N2O4P/c1-11(12-3-5-13(6-4-12)17(18)19)21-22(2,20)16(9-7-14)10-8-15/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine?
2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine has a molecular weight of 369.19 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine is sourced from PubChem (CID 58463716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).