2-(3-aminophenyl)ethylphosphonic acid

C8H12NO3P — CID 162391704

IUPAC2-(3-aminophenyl)ethylphosphonic acid
SMILESNc1cccc(CCP(=O)(O)O)c1
InChIInChI=1S/C8H12NO3P/c9-8-3-1-2-7(6-8)4-5-13(10,11)12/h1-3,6H,4-5,9H2,(H2,10,11,12)
InChIKeyFXQWJOSBQOECGX-UHFFFAOYSA-N
MW201.16 g/mol
LogP0.99
Rot. Bonds3

About 2-(3-aminophenyl)ethylphosphonic acid

2-(3-aminophenyl)ethylphosphonic acid (PubChem CID 162391704) has the molecular formula C8H12NO3P and a molecular weight of 201.16 g/mol. Its IUPAC name is 2-(3-aminophenyl)ethylphosphonic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)ethylphosphonic acid
PubChem CID162391704
Molecular FormulaC8H12NO3P
Molecular Weight201.16 g/mol
Exact Mass201.06
IUPAC Name2-(3-aminophenyl)ethylphosphonic acid
SMILESNc1cccc(CCP(=O)(O)O)c1
InChIInChI=1S/C8H12NO3P/c9-8-3-1-2-7(6-8)4-5-13(10,11)12/h1-3,6H,4-5,9H2,(H2,10,11,12)
InChIKeyFXQWJOSBQOECGX-UHFFFAOYSA-N
XLogP0.99
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.16
LogP ≤ 50.99
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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Related Compounds

(3-aminophenyl)methylphosphonic acid
CID 15930816
2-(3,5-diaminophenyl)ethylphosphonic acid
CID 166514259
3-(3-aminophenyl)propan-1-ol
CID 10103334
2-[3-(morpholin-4-ylmethyl)phenyl]ethylphosphonic acid
CID 155789739
2-[4-(2-aminoethyl)phenyl]ethylphosphonic acid
CID 177244473
6-(3-aminophenyl)hexanamide
CID 121009137
2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172763547
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
ethane;3-propylaniline;vanadium
CID 143596420
3-(3-fluoropropyl)aniline
CID 83855660
3-(3-aminophenyl)-N-propylpropanamide
CID 28713263
3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172682666

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)ethylphosphonic acid?
The IUPAC name of 2-(3-aminophenyl)ethylphosphonic acid (CID 162391704) is 2-(3-aminophenyl)ethylphosphonic acid.
What is the SMILES notation for 2-(3-aminophenyl)ethylphosphonic acid?
The canonical SMILES for 2-(3-aminophenyl)ethylphosphonic acid is Nc1cccc(CCP(=O)(O)O)c1.
What is the InChIKey of 2-(3-aminophenyl)ethylphosphonic acid?
The InChIKey is FXQWJOSBQOECGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO3P/c9-8-3-1-2-7(6-8)4-5-13(10,11)12/h1-3,6H,4-5,9H2,(H2,10,11,12).
What are the key properties of 2-(3-aminophenyl)ethylphosphonic acid?
2-(3-aminophenyl)ethylphosphonic acid has a molecular weight of 201.16 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)ethylphosphonic acid is sourced from PubChem (CID 162391704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).