2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine

C33H55Br3ClN10O16P3S — CID 158515456

IUPAC2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
SMILESCC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])o1.CCCNP(=O)(NCCBr)OC(C)c1sc([N+](=O)[O-])c(C)c1[N+](=O)[O-].CCCNP(=O)(NCCCl)OC(C)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H20BrN4O6PS.C11H19ClN3O5P.C10H16Br2N3O5P/c1-4-6-14-24(22,15-7-5-13)23-9(3)11-10(16(18)19)8(2)12(25-11)17(20)21;1-3-7-13-21(18,14-8-6-12)20-9(2)10-4-5-11(19-10)15(16)17;1-8(9-2-3-10(19-9)15(16)17)20-21(18,13-6-4-11)14-7-5-12/h9H,4-7H2,1-3H3,(H2,14,15,22);4-5,9H,3,6-8H2,1-2H3,(H2,13,14,18);2-3,8H,4-7H2,1H3,(H2,13,14,18)
InChIKeyHLOMLGMFUGGMGR-UHFFFAOYSA-N
MW1248.01 g/mol
LogP10.59
Rot. Bonds31

About 2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine

2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine (PubChem CID 158515456) has the molecular formula C33H55Br3ClN10O16P3S and a molecular weight of 1248.01 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
PubChem CID158515456
Molecular FormulaC33H55Br3ClN10O16P3S
Molecular Weight1248.01 g/mol
Exact Mass1244.00
IUPAC Name2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
SMILESCC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])o1.CCCNP(=O)(NCCBr)OC(C)c1sc([N+](=O)[O-])c(C)c1[N+](=O)[O-].CCCNP(=O)(NCCCl)OC(C)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H20BrN4O6PS.C11H19ClN3O5P.C10H16Br2N3O5P/c1-4-6-14-24(22,15-7-5-13)23-9(3)11-10(16(18)19)8(2)12(25-11)17(20)21;1-3-7-13-21(18,14-8-6-12)20-9(2)10-4-5-11(19-10)15(16)17;1-8(9-2-3-10(19-9)15(16)17)20-21(18,13-6-4-11)14-7-5-12/h9H,4-7H2,1-3H3,(H2,14,15,22);4-5,9H,3,6-8H2,1-2H3,(H2,13,14,18);2-3,8H,4-7H2,1H3,(H2,13,14,18)
InChIKeyHLOMLGMFUGGMGR-UHFFFAOYSA-N
XLogP10.59
TPSA349.92 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001248.01
LogP ≤ 510.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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'}

Analyze 2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine with MolForge

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Related Compounds

N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
CID 58463582
N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine
CID 58463778
1-[aziridin-1-yl-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
CID 135133471
2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine
CID 163423323
2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine
CID 167328380
2-(1-methoxyethyl)-5-nitrofuran
CID 145237926
2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine
CID 143387249
N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43496935
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine
CID 89385637
2-[(4-butan-2-ylphenyl)-chloromethyl]-5-nitrofuran
CID 63430077
N-[(5-methylthiophen-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine
CID 43488090

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine?
The IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine (CID 158515456) is 2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine.
What is the SMILES notation for 2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine?
The canonical SMILES for 2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine is CC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])o1.CCCNP(=O)(NCCBr)OC(C)c1sc([N+](=O)[O-])c(C)c1[N+](=O)[O-].CCCNP(=O)(NCCCl)OC(C)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine?
The InChIKey is HLOMLGMFUGGMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN4O6PS.C11H19ClN3O5P.C10H16Br2N3O5P/c1-4-6-14-24(22,15-7-5-13)23-9(3)11-10(16(18)19)8(2)12(25-11)17(20)21;1-3-7-13-21(18,14-8-6-12)20-9(2)10-4-5-11(19-10)15(16)17;1-8(9-2-3-10(19-9)15(16)17)20-21(18,13-6-4-11)14-7-5-12/h9H,4-7H2,1-3H3,(H2,14,15,22);4-5,9H,3,6-8H2,1-2H3,(H2,13,14,18);2-3,8H,4-7H2,1H3,(H2,13,14,18).
What are the key properties of 2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine?
2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine has a molecular weight of 1248.01 g/mol, XLogP of 10.59, 31 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]ethanamine;N-[(2-bromoethylamino)-[1-(4-methyl-3,5-dinitrothiophen-2-yl)ethoxy]phosphoryl]propan-1-amine;N-[(2-chloroethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine is sourced from PubChem (CID 158515456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).