N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid

C5H13Br2N2O2P — CID 138108307

IUPACN-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid
SMILESO=P(O)(CNCCBr)NCCBr
InChIInChI=1S/C5H13Br2N2O2P/c6-1-3-8-5-12(10,11)9-4-2-7/h8H,1-5H2,(H2,9,10,11)
InChIKeyYLOJVPVHYZPSAC-UHFFFAOYSA-N
MW323.95 g/mol
LogP1.10
Rot. Bonds7

About N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid

N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid (PubChem CID 138108307) has the molecular formula C5H13Br2N2O2P and a molecular weight of 323.95 g/mol. Its IUPAC name is N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid.

Molecular Properties

Compound NameN-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid
PubChem CID138108307
Molecular FormulaC5H13Br2N2O2P
Molecular Weight323.95 g/mol
Exact Mass321.91
IUPAC NameN-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid
SMILESO=P(O)(CNCCBr)NCCBr
InChIInChI=1S/C5H13Br2N2O2P/c6-1-3-8-5-12(10,11)9-4-2-7/h8H,1-5H2,(H2,9,10,11)
InChIKeyYLOJVPVHYZPSAC-UHFFFAOYSA-N
XLogP1.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.95
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(2-bromoethylamino)-chlorophosphoryl]ethanamine
CID 135133688
6-(2-bromoethylamino)hexanoic acid
CID 102350693
2-bromo-N-dichlorophosphinothioylethanamine
CID 132839514
1-[4-(2-bromoethylamino)-2-oxobutyl]pyrrolidine-2,5-dione
CID 167362911
aminomethyl(propylaminomethyl)phosphinic acid
CID 118735644
N'-(2-bromoethyl)ethane-1,2-diamine
CID 11788500
3-[[carboxymethoxy(hydroxy)phosphoryl]methylamino]propanoic acid
CID 154057194
[5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid
CID 158337089
CID 131878072
CID 131878072
bis(propylamino)phosphinic acid
CID 59603177
2-bromoethyl(methyl)phosphinic acid
CID 15783673
(hydroxymethylamino)methylphosphonic acid
CID 20673096

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid?
The IUPAC name of N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid (CID 138108307) is N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid.
What is the SMILES notation for N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid?
The canonical SMILES for N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid is O=P(O)(CNCCBr)NCCBr.
What is the InChIKey of N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid?
The InChIKey is YLOJVPVHYZPSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13Br2N2O2P/c6-1-3-8-5-12(10,11)9-4-2-7/h8H,1-5H2,(H2,9,10,11).
What are the key properties of N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid?
N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid has a molecular weight of 323.95 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-[(2-bromoethylamino)methyl]phosphonamidic acid is sourced from PubChem (CID 138108307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).