[1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid

C8H21N4O3P — CID 127050433

IUPAC[1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid
SMILESNC(CNCCN1CCNCC1)P(=O)(O)O
InChIInChI=1S/C8H21N4O3P/c9-8(16(13,14)15)7-11-3-6-12-4-1-10-2-5-12/h8,10-11H,1-7,9H2,(H2,13,14,15)
InChIKeyURXWEUUHBUFBRN-UHFFFAOYSA-N
MW252.25 g/mol
LogP-2.06
Rot. Bonds6

About [1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid

[1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid (PubChem CID 127050433) has the molecular formula C8H21N4O3P and a molecular weight of 252.25 g/mol. Its IUPAC name is [1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid
PubChem CID127050433
Molecular FormulaC8H21N4O3P
Molecular Weight252.25 g/mol
Exact Mass252.14
IUPAC Name[1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid
SMILESNC(CNCCN1CCNCC1)P(=O)(O)O
InChIInChI=1S/C8H21N4O3P/c9-8(16(13,14)15)7-11-3-6-12-4-1-10-2-5-12/h8,10-11H,1-7,9H2,(H2,13,14,15)
InChIKeyURXWEUUHBUFBRN-UHFFFAOYSA-N
XLogP-2.06
TPSA110.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-2.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 [1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid?
The IUPAC name of [1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid (CID 127050433) is [1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid.
What is the SMILES notation for [1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid?
The canonical SMILES for [1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid is NC(CNCCN1CCNCC1)P(=O)(O)O.
What is the InChIKey of [1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid?
The InChIKey is URXWEUUHBUFBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N4O3P/c9-8(16(13,14)15)7-11-3-6-12-4-1-10-2-5-12/h8,10-11H,1-7,9H2,(H2,13,14,15).
What are the key properties of [1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid?
[1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid has a molecular weight of 252.25 g/mol, XLogP of -2.06, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(2-piperazin-1-ylethylamino)ethyl]phosphonic acid is sourced from PubChem (CID 127050433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).