3-(2-aminoethylamino)butylphosphonic acid

C6H17N2O3P — CID 57078809

IUPAC3-(2-aminoethylamino)butylphosphonic acid
SMILESCC(CCP(=O)(O)O)NCCN
InChIInChI=1S/C6H17N2O3P/c1-6(8-4-3-7)2-5-12(9,10)11/h6,8H,2-5,7H2,1H3,(H2,9,10,11)
InChIKeyYZBHXPNPDVCNPW-UHFFFAOYSA-N
MW196.19 g/mol
LogP-0.51
Rot. Bonds6

About 3-(2-aminoethylamino)butylphosphonic acid

3-(2-aminoethylamino)butylphosphonic acid (PubChem CID 57078809) has the molecular formula C6H17N2O3P and a molecular weight of 196.19 g/mol. Its IUPAC name is 3-(2-aminoethylamino)butylphosphonic acid.

Molecular Properties

Compound Name3-(2-aminoethylamino)butylphosphonic acid
PubChem CID57078809
Molecular FormulaC6H17N2O3P
Molecular Weight196.19 g/mol
Exact Mass196.10
IUPAC Name3-(2-aminoethylamino)butylphosphonic acid
SMILESCC(CCP(=O)(O)O)NCCN
InChIInChI=1S/C6H17N2O3P/c1-6(8-4-3-7)2-5-12(9,10)11/h6,8H,2-5,7H2,1H3,(H2,9,10,11)
InChIKeyYZBHXPNPDVCNPW-UHFFFAOYSA-N
XLogP-0.51
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-[2-(methylamino)ethyl]butane-1,3-diamine
CID 90769652
N'-hex-5-en-2-ylethane-1,2-diamine
CID 104655615
N'-butan-2-ylethane-1,2-diamine;ethane
CID 142992990
CID 172753617
CID 172753617
(3-amino-3-hydroxypropyl)phosphonic acid
CID 57001099
(1S)-1-(2-aminoethylamino)propane-1,2-diol
CID 174340502
2-[4-(methylamino)butan-2-ylamino]acetamide
CID 87765136
3-N-(4-aminobutan-2-yl)propane-1,1,3-triamine
CID 154520906
2-(2-aminoethylamino)propanamide
CID 20551229
3-[2-aminoethyl(hydroxy)phosphoryl]-2-methylpropanoic acid
CID 4834928
ethane-1,2-diamine;4-phosphonobutylphosphonic acid
CID 18320900
2-(2-aminoethylamino)propanoic acid;hydrochloride
CID 175693508

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylamino)butylphosphonic acid?
The IUPAC name of 3-(2-aminoethylamino)butylphosphonic acid (CID 57078809) is 3-(2-aminoethylamino)butylphosphonic acid.
What is the SMILES notation for 3-(2-aminoethylamino)butylphosphonic acid?
The canonical SMILES for 3-(2-aminoethylamino)butylphosphonic acid is CC(CCP(=O)(O)O)NCCN.
What is the InChIKey of 3-(2-aminoethylamino)butylphosphonic acid?
The InChIKey is YZBHXPNPDVCNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17N2O3P/c1-6(8-4-3-7)2-5-12(9,10)11/h6,8H,2-5,7H2,1H3,(H2,9,10,11).
What are the key properties of 3-(2-aminoethylamino)butylphosphonic acid?
3-(2-aminoethylamino)butylphosphonic acid has a molecular weight of 196.19 g/mol, XLogP of -0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)butylphosphonic acid is sourced from PubChem (CID 57078809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).