2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine

C10H16Br2N3O4PS — CID 163423323

IUPAC2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine
SMILESCc1cc(COP(=O)(NCCBr)NCCBr)sc1[N+](=O)[O-]
InChIInChI=1S/C10H16Br2N3O4PS/c1-8-6-9(21-10(8)15(16)17)7-19-20(18,13-4-2-11)14-5-3-12/h6H,2-5,7H2,1H3,(H2,13,14,18)
InChIKeyAKIZKABVJPJIHO-UHFFFAOYSA-N
MW465.10 g/mol
LogP3.56
Rot. Bonds10

About 2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine

2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine (PubChem CID 163423323) has the molecular formula C10H16Br2N3O4PS and a molecular weight of 465.10 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine
PubChem CID163423323
Molecular FormulaC10H16Br2N3O4PS
Molecular Weight465.10 g/mol
Exact Mass462.90
IUPAC Name2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine
SMILESCc1cc(COP(=O)(NCCBr)NCCBr)sc1[N+](=O)[O-]
InChIInChI=1S/C10H16Br2N3O4PS/c1-8-6-9(21-10(8)15(16)17)7-19-20(18,13-4-2-11)14-5-3-12/h6H,2-5,7H2,1H3,(H2,13,14,18)
InChIKeyAKIZKABVJPJIHO-UHFFFAOYSA-N
XLogP3.56
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.10
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine
CID 89385637
N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine
CID 58463778
N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
CID 58463582
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
methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate
CID 89385630
2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine
CID 167328380
2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene
CID 114252570
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
3-ethyl-5-methyl-2-nitrothiophene
CID 22976046
bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate
CID 118541597
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine?
The IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine (CID 163423323) is 2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine.
What is the SMILES notation for 2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine?
The canonical SMILES for 2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine is Cc1cc(COP(=O)(NCCBr)NCCBr)sc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine?
The InChIKey is AKIZKABVJPJIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br2N3O4PS/c1-8-6-9(21-10(8)15(16)17)7-19-20(18,13-4-2-11)14-5-3-12/h6H,2-5,7H2,1H3,(H2,13,14,18).
What are the key properties of 2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine?
2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine has a molecular weight of 465.10 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-bromoethylamino)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine is sourced from PubChem (CID 163423323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).