2-(3,5-diaminophenyl)ethylphosphonic acid

C8H13N2O3P — CID 166514259

IUPAC2-(3,5-diaminophenyl)ethylphosphonic acid
SMILESNc1cc(N)cc(CCP(=O)(O)O)c1
InChIInChI=1S/C8H13N2O3P/c9-7-3-6(4-8(10)5-7)1-2-14(11,12)13/h3-5H,1-2,9-10H2,(H2,11,12,13)
InChIKeyYWSYEPPZLMPWOV-UHFFFAOYSA-N
MW216.18 g/mol
LogP0.57
Rot. Bonds3

About 2-(3,5-diaminophenyl)ethylphosphonic acid

2-(3,5-diaminophenyl)ethylphosphonic acid (PubChem CID 166514259) has the molecular formula C8H13N2O3P and a molecular weight of 216.18 g/mol. Its IUPAC name is 2-(3,5-diaminophenyl)ethylphosphonic acid.

Molecular Properties

Compound Name2-(3,5-diaminophenyl)ethylphosphonic acid
PubChem CID166514259
Molecular FormulaC8H13N2O3P
Molecular Weight216.18 g/mol
Exact Mass216.07
IUPAC Name2-(3,5-diaminophenyl)ethylphosphonic acid
SMILESNc1cc(N)cc(CCP(=O)(O)O)c1
InChIInChI=1S/C8H13N2O3P/c9-7-3-6(4-8(10)5-7)1-2-14(11,12)13/h3-5H,1-2,9-10H2,(H2,11,12,13)
InChIKeyYWSYEPPZLMPWOV-UHFFFAOYSA-N
XLogP0.57
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diaminophenyl)ethylphosphonic acid?
The IUPAC name of 2-(3,5-diaminophenyl)ethylphosphonic acid (CID 166514259) is 2-(3,5-diaminophenyl)ethylphosphonic acid.
What is the SMILES notation for 2-(3,5-diaminophenyl)ethylphosphonic acid?
The canonical SMILES for 2-(3,5-diaminophenyl)ethylphosphonic acid is Nc1cc(N)cc(CCP(=O)(O)O)c1.
What is the InChIKey of 2-(3,5-diaminophenyl)ethylphosphonic acid?
The InChIKey is YWSYEPPZLMPWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O3P/c9-7-3-6(4-8(10)5-7)1-2-14(11,12)13/h3-5H,1-2,9-10H2,(H2,11,12,13).
What are the key properties of 2-(3,5-diaminophenyl)ethylphosphonic acid?
2-(3,5-diaminophenyl)ethylphosphonic acid has a molecular weight of 216.18 g/mol, XLogP of 0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diaminophenyl)ethylphosphonic acid is sourced from PubChem (CID 166514259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).