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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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).