2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine

C16H20Br2N3O4P — CID 167328380

IUPAC2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine
SMILESCC(OP(=O)(NCCBr)NCCBr)c1ccc2cccc([N+](=O)[O-])c2c1
InChIInChI=1S/C16H20Br2N3O4P/c1-12(25-26(24,19-9-7-17)20-10-8-18)14-6-5-13-3-2-4-16(21(22)23)15(13)11-14/h2-6,11-12H,7-10H2,1H3,(H2,19,20,24)
InChIKeyMHQRFTHPXGIYEP-UHFFFAOYSA-N
MW509.14 g/mol
LogP4.90
Rot. Bonds10

About 2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine

2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine (PubChem CID 167328380) has the molecular formula C16H20Br2N3O4P and a molecular weight of 509.14 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine
PubChem CID167328380
Molecular FormulaC16H20Br2N3O4P
Molecular Weight509.14 g/mol
Exact Mass506.96
IUPAC Name2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine
SMILESCC(OP(=O)(NCCBr)NCCBr)c1ccc2cccc([N+](=O)[O-])c2c1
InChIInChI=1S/C16H20Br2N3O4P/c1-12(25-26(24,19-9-7-17)20-10-8-18)14-6-5-13-3-2-4-16(21(22)23)15(13)11-14/h2-6,11-12H,7-10H2,1H3,(H2,19,20,24)
InChIKeyMHQRFTHPXGIYEP-UHFFFAOYSA-N
XLogP4.90
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.14
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165007170
2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165095260
N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
CID 58463582
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165107027
N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
1-[aziridin-1-yl-[1-[3-(2,6-difluorophenoxy)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134258999
3-(5-acetyl-2-nitrophenoxy)-N,N-dimethylbenzamide;3-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;3-[5-[1-bis(2-bromoethylamino)phosphoryloxyethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;3-hydroxy-N,N-dimethylbenzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;oxosilver;silver
CID 165083234
N-[(2-bromoethylamino)-[(3-nitrothiophen-2-yl)methoxy]phosphoryl]propan-1-amine
CID 58463778
[(1R)-1-naphthalen-2-ylethyl] N-(2-nitrophenyl)carbamate
CID 165402895
1-nitronaphthalene;hydrate
CID 174470741
(8-nitronaphthalen-2-yl)boronic acid
CID 163207362
8-nitronaphthalene-2-carbonitrile
CID 12060830

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine?
The IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine (CID 167328380) is 2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine.
What is the SMILES notation for 2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine?
The canonical SMILES for 2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine is CC(OP(=O)(NCCBr)NCCBr)c1ccc2cccc([N+](=O)[O-])c2c1.
What is the InChIKey of 2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine?
The InChIKey is MHQRFTHPXGIYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2N3O4P/c1-12(25-26(24,19-9-7-17)20-10-8-18)14-6-5-13-3-2-4-16(21(22)23)15(13)11-14/h2-6,11-12H,7-10H2,1H3,(H2,19,20,24).
What are the key properties of 2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine?
2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine has a molecular weight of 509.14 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-bromoethylamino)-[1-(8-nitronaphthalen-2-yl)ethoxy]phosphoryl]ethanamine is sourced from PubChem (CID 167328380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).