N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine

C10H17BrN3O4PS — CID 58463778

IUPACN-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine
SMILESCCCNP(=O)(NCCBr)OCc1sccc1[N+](=O)[O-]
InChIInChI=1S/C10H17BrN3O4PS/c1-2-5-12-19(17,13-6-4-11)18-8-10-9(14(15)16)3-7-20-10/h3,7H,2,4-6,8H2,1H3,(H2,12,13,17)
InChIKeyUHRMNSIMVUGVAZ-UHFFFAOYSA-N
MW386.21 g/mol
LogP3.27
Rot. Bonds10

About N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine

N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine (PubChem CID 58463778) has the molecular formula C10H17BrN3O4PS and a molecular weight of 386.21 g/mol. Its IUPAC name is N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine
PubChem CID58463778
Molecular FormulaC10H17BrN3O4PS
Molecular Weight386.21 g/mol
Exact Mass384.99
IUPAC NameN-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine
SMILESCCCNP(=O)(NCCBr)OCc1sccc1[N+](=O)[O-]
InChIInChI=1S/C10H17BrN3O4PS/c1-2-5-12-19(17,13-6-4-11)18-8-10-9(14(15)16)3-7-20-10/h3,7H,2,4-6,8H2,1H3,(H2,12,13,17)
InChIKeyUHRMNSIMVUGVAZ-UHFFFAOYSA-N
XLogP3.27
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 53.27
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)-[(4-methyl-5-nitrothiophen-2-yl)methoxy]phosphoryl]ethanamine
CID 163423323
N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
CID 58463582
2-bromo-N-[(2-bromoethylamino)-[(5-nitro-4-prop-1-ynylthiophen-2-yl)methoxy]phosphoryl]ethanamine
CID 89385637
2-butoxy-3-nitrothiophene
CID 15637305
2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine
CID 167328380
2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165007170
methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate
CID 2821096
6-(2-methylthiophen-3-yl)-5-nitro-N-propylpyridin-2-amine
CID 102838567
2-ethylsulfinyl-3-nitrothiophene
CID 23273598
methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate
CID 89385630
2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165095260
N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine
CID 13234150

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine?
The IUPAC name of N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine (CID 58463778) is N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine.
What is the SMILES notation for N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine?
The canonical SMILES for N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine is CCCNP(=O)(NCCBr)OCc1sccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine?
The InChIKey is UHRMNSIMVUGVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN3O4PS/c1-2-5-12-19(17,13-6-4-11)18-8-10-9(14(15)16)3-7-20-10/h3,7H,2,4-6,8H2,1H3,(H2,12,13,17).
What are the key properties of N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine?
N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine has a molecular weight of 386.21 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine is sourced from PubChem (CID 58463778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).