[2-(butylamino)-1-phosphonoethyl]phosphonic acid

C6H17NO6P2 — CID 15390275

IUPAC[2-(butylamino)-1-phosphonoethyl]phosphonic acid
SMILESCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H17NO6P2/c1-2-3-4-7-5-6(14(8,9)10)15(11,12)13/h6-7H,2-5H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyHFKAJGBERMPCOS-UHFFFAOYSA-N
MW261.15 g/mol
LogP0.06
Rot. Bonds7

About [2-(butylamino)-1-phosphonoethyl]phosphonic acid

[2-(butylamino)-1-phosphonoethyl]phosphonic acid (PubChem CID 15390275) has the molecular formula C6H17NO6P2 and a molecular weight of 261.15 g/mol. Its IUPAC name is [2-(butylamino)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(butylamino)-1-phosphonoethyl]phosphonic acid
PubChem CID15390275
Molecular FormulaC6H17NO6P2
Molecular Weight261.15 g/mol
Exact Mass261.05
IUPAC Name[2-(butylamino)-1-phosphonoethyl]phosphonic acid
SMILESCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H17NO6P2/c1-2-3-4-7-5-6(14(8,9)10)15(11,12)13/h6-7H,2-5H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKeyHFKAJGBERMPCOS-UHFFFAOYSA-N
XLogP0.06
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(butylamino)-1-phosphonoethyl]phosphonic acid (CID 15390275) is [2-(butylamino)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(butylamino)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(butylamino)-1-phosphonoethyl]phosphonic acid is CCCCNCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [2-(butylamino)-1-phosphonoethyl]phosphonic acid?
The InChIKey is HFKAJGBERMPCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17NO6P2/c1-2-3-4-7-5-6(14(8,9)10)15(11,12)13/h6-7H,2-5H2,1H3,(H2,8,9,10)(H2,11,12,13).
What are the key properties of [2-(butylamino)-1-phosphonoethyl]phosphonic acid?
[2-(butylamino)-1-phosphonoethyl]phosphonic acid has a molecular weight of 261.15 g/mol, XLogP of 0.06, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 15390275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).