N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine

C14H23Cl3N3O4PS — CID 58463578

IUPACN-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
SMILESCCCN(CCCl)P(=O)(OCc1ccc([N+](=O)[O-])s1)N(CCCl)CCCl
InChIInChI=1S/C14H23Cl3N3O4PS/c1-2-8-18(9-5-15)25(23,19(10-6-16)11-7-17)24-12-13-3-4-14(26-13)20(21)22/h3-4H,2,5-12H2,1H3
InChIKeyGIDHUQKXMAYDSV-UHFFFAOYSA-N
MW466.76 g/mol
LogP5.01
Rot. Bonds14

About N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine

N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine (PubChem CID 58463578) has the molecular formula C14H23Cl3N3O4PS and a molecular weight of 466.76 g/mol. Its IUPAC name is N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine.

Molecular Properties

Compound NameN-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
PubChem CID58463578
Molecular FormulaC14H23Cl3N3O4PS
Molecular Weight466.76 g/mol
Exact Mass465.02
IUPAC NameN-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
SMILESCCCN(CCCl)P(=O)(OCc1ccc([N+](=O)[O-])s1)N(CCCl)CCCl
InChIInChI=1S/C14H23Cl3N3O4PS/c1-2-8-18(9-5-15)25(23,19(10-6-16)11-7-17)24-12-13-3-4-14(26-13)20(21)22/h3-4H,2,5-12H2,1H3
InChIKeyGIDHUQKXMAYDSV-UHFFFAOYSA-N
XLogP5.01
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.76
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
CID 58463576
N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane
CID 123333736
N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 163745030
2-(2-chloroethyl)-5-nitrothiophene
CID 130477140
4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one
CID 58463667
N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 89385563
N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride
CID 150817892
3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine
CID 102610271
N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine
CID 104869633
N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine
CID 58463660
2-chloro-N-(2-chloroethyl)-N-[methyl-[1-(4-nitrophenyl)ethoxy]phosphoryl]ethanamine
CID 58463716
1-(2-bromoethyl)-2-[(5-nitrothiophen-2-yl)methoxy]-3-propyl-1,3,2λ5-diazaphospholidine 2-oxide
CID 58463755

Frequently Asked Questions

What is the IUPAC name of N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine?
The IUPAC name of N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine (CID 58463578) is N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine.
What is the SMILES notation for N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine?
The canonical SMILES for N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine is CCCN(CCCl)P(=O)(OCc1ccc([N+](=O)[O-])s1)N(CCCl)CCCl.
What is the InChIKey of N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine?
The InChIKey is GIDHUQKXMAYDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Cl3N3O4PS/c1-2-8-18(9-5-15)25(23,19(10-6-16)11-7-17)24-12-13-3-4-14(26-13)20(21)22/h3-4H,2,5-12H2,1H3.
What are the key properties of N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine?
N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine has a molecular weight of 466.76 g/mol, XLogP of 5.01, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine is sourced from PubChem (CID 58463578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).