(2-aminophenyl)phosphonic acid;butane

C10H18NO3P — CID 90117924

IUPAC(2-aminophenyl)phosphonic acid;butane
SMILESCCCC.Nc1ccccc1P(=O)(O)O
InChIInChI=1S/C6H8NO3P.C4H10/c7-5-3-1-2-4-6(5)11(8,9)10;1-3-4-2/h1-4H,7H2,(H2,8,9,10);3-4H2,1-2H3
InChIKeyJWAQSPBJZCGADN-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.88
Rot. Bonds2

About (2-aminophenyl)phosphonic acid;butane

(2-aminophenyl)phosphonic acid;butane (PubChem CID 90117924) has the molecular formula C10H18NO3P and a molecular weight of 231.23 g/mol. Its IUPAC name is (2-aminophenyl)phosphonic acid;butane.

Molecular Properties

Compound Name(2-aminophenyl)phosphonic acid;butane
PubChem CID90117924
Molecular FormulaC10H18NO3P
Molecular Weight231.23 g/mol
Exact Mass231.10
IUPAC Name(2-aminophenyl)phosphonic acid;butane
SMILESCCCC.Nc1ccccc1P(=O)(O)O
InChIInChI=1S/C6H8NO3P.C4H10/c7-5-3-1-2-4-6(5)11(8,9)10;1-3-4-2/h1-4H,7H2,(H2,8,9,10);3-4H2,1-2H3
InChIKeyJWAQSPBJZCGADN-UHFFFAOYSA-N
XLogP1.88
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-aminophenyl)phosphonic acid;butane?
The IUPAC name of (2-aminophenyl)phosphonic acid;butane (CID 90117924) is (2-aminophenyl)phosphonic acid;butane.
What is the SMILES notation for (2-aminophenyl)phosphonic acid;butane?
The canonical SMILES for (2-aminophenyl)phosphonic acid;butane is CCCC.Nc1ccccc1P(=O)(O)O.
What is the InChIKey of (2-aminophenyl)phosphonic acid;butane?
The InChIKey is JWAQSPBJZCGADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO3P.C4H10/c7-5-3-1-2-4-6(5)11(8,9)10;1-3-4-2/h1-4H,7H2,(H2,8,9,10);3-4H2,1-2H3.
What are the key properties of (2-aminophenyl)phosphonic acid;butane?
(2-aminophenyl)phosphonic acid;butane has a molecular weight of 231.23 g/mol, XLogP of 1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)phosphonic acid;butane is sourced from PubChem (CID 90117924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).