[bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine

C5H16BrNO6P2 — CID 172830708

IUPAC[bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine
SMILESCCNCC.O=P(O)(O)C(Br)P(=O)(O)O
InChIInChI=1S/C4H11N.CH5BrO6P2/c1-3-5-4-2;2-1(9(3,4)5)10(6,7)8/h5H,3-4H2,1-2H3;1H,(H2,3,4,5)(H2,6,7,8)
InChIKeyVLYXAYPEFUPOGG-UHFFFAOYSA-N
MW328.04 g/mol
LogP0.64
Rot. Bonds4

About [bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine

[bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine (PubChem CID 172830708) has the molecular formula C5H16BrNO6P2 and a molecular weight of 328.04 g/mol. Its IUPAC name is [bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine.

Molecular Properties

Compound Name[bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine
PubChem CID172830708
Molecular FormulaC5H16BrNO6P2
Molecular Weight328.04 g/mol
Exact Mass326.96
IUPAC Name[bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine
SMILESCCNCC.O=P(O)(O)C(Br)P(=O)(O)O
InChIInChI=1S/C4H11N.CH5BrO6P2/c1-3-5-4-2;2-1(9(3,4)5)10(6,7)8/h5H,3-4H2,1-2H3;1H,(H2,3,4,5)(H2,6,7,8)
InChIKeyVLYXAYPEFUPOGG-UHFFFAOYSA-N
XLogP0.64
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.04
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethylethanamine;ethylphosphonic acid
CID 174663902
sodium;N-ethylethanamine;hydride;phosphoric acid
CID 175590291
2-(ethylamino)ethylphosphonic acid
CID 12557409
cerium;N-ethylethanamine
CID 174691303
ethenylphosphonic acid;bis(N-ethylethanamine)
CID 174668506
N-(1,2-13C2)ethyl(1,2-13C2)ethanamine
CID 71309791
1-(ethylamino)ethylphosphonic acid
CID 140998645
sodium;N-ethylethanamine;hydride;trihydroxy(sulfanylidene)-λ5-phosphane
CID 174630751
N-ethylethanamine;oxoiron
CID 175322821
1-bromo-2-(ethylamino)ethanol
CID 151846776
N-ethylethanamine;yttrium
CID 174702634
N-ethylethanamine;platinum
CID 88506582

Frequently Asked Questions

What is the IUPAC name of [bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine?
The IUPAC name of [bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine (CID 172830708) is [bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine.
What is the SMILES notation for [bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine?
The canonical SMILES for [bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine is CCNCC.O=P(O)(O)C(Br)P(=O)(O)O.
What is the InChIKey of [bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine?
The InChIKey is VLYXAYPEFUPOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CH5BrO6P2/c1-3-5-4-2;2-1(9(3,4)5)10(6,7)8/h5H,3-4H2,1-2H3;1H,(H2,3,4,5)(H2,6,7,8).
What are the key properties of [bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine?
[bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine has a molecular weight of 328.04 g/mol, XLogP of 0.64, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(phosphono)methyl]phosphonic acid;N-ethylethanamine is sourced from PubChem (CID 172830708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).