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

C26H37Cl7N4O8P2 — CID 158216666

IUPAC2-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
SMILESCC(C)(O)c1ccc([N+](=O)[O-])cc1.CC(C)(OP(=O)(Cl)N(CCCl)CCCl)c1ccc([N+](=O)[O-])cc1.O=P(Cl)(Cl)N(CCCl)CCCl
InChIInChI=1S/C13H18Cl3N2O4P.C9H11NO3.C4H8Cl4NOP/c1-13(2,11-3-5-12(6-4-11)18(19)20)22-23(16,21)17(9-7-14)10-8-15;1-9(2,11)7-3-5-8(6-4-7)10(12)13;5-1-3-9(4-2-6)11(7,8)10/h3-6H,7-10H2,1-2H3;3-6,11H,1-2H3;1-4H2
InChIKeyGCSURMDCMOKWLJ-UHFFFAOYSA-N
MW843.72 g/mol
LogP10.15
Rot. Bonds16

About 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

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 (PubChem CID 158216666) has the molecular formula C26H37Cl7N4O8P2 and a molecular weight of 843.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158216666
Molecular FormulaC26H37Cl7N4O8P2
Molecular Weight843.72 g/mol
Exact Mass839.99
IUPAC Name2-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
SMILESCC(C)(O)c1ccc([N+](=O)[O-])cc1.CC(C)(OP(=O)(Cl)N(CCCl)CCCl)c1ccc([N+](=O)[O-])cc1.O=P(Cl)(Cl)N(CCCl)CCCl
InChIInChI=1S/C13H18Cl3N2O4P.C9H11NO3.C4H8Cl4NOP/c1-13(2,11-3-5-12(6-4-11)18(19)20)22-23(16,21)17(9-7-14)10-8-15;1-9(2,11)7-3-5-8(6-4-7)10(12)13;5-1-3-9(4-2-6)11(7,8)10/h3-6H,7-10H2,1-2H3;3-6,11H,1-2H3;1-4H2
InChIKeyGCSURMDCMOKWLJ-UHFFFAOYSA-N
XLogP10.15
TPSA156.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.72
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine
CID 58463716
2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate
CID 139316292
chloro-(4-nitrophenoxy)phosphinic acid
CID 54199741
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
N-(4-chloro-2-methyl-3-oxobutan-2-yl)-4-nitrobenzamide
CID 11822191
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347476
methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate
CID 139605264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)c1ccc([N+](=O)[O-])cc1.CC(C)(OP(=O)(Cl)N(CCCl)CCCl)c1ccc([N+](=O)[O-])cc1.O=P(Cl)(Cl)N(CCCl)CCCl.
What is the InChIKey of 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?
The InChIKey is GCSURMDCMOKWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3N2O4P.C9H11NO3.C4H8Cl4NOP/c1-13(2,11-3-5-12(6-4-11)18(19)20)22-23(16,21)17(9-7-14)10-8-15;1-9(2,11)7-3-5-8(6-4-7)10(12)13;5-1-3-9(4-2-6)11(7,8)10/h3-6H,7-10H2,1-2H3;3-6,11H,1-2H3;1-4H2.
What are the key properties of 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?
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 has a molecular weight of 843.72 g/mol, XLogP of 10.15, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158216666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).