4-[(2-phosphonoethylamino)methyl]benzoic acid

C10H14NO5P — CID 154020772

IUPAC4-[(2-phosphonoethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCP(=O)(O)O)cc1
InChIInChI=1S/C10H14NO5P/c12-10(13)9-3-1-8(2-4-9)7-11-5-6-17(14,15)16/h1-4,11H,5-7H2,(H,12,13)(H2,14,15,16)
InChIKeyJTLDVOIZHSDIMJ-UHFFFAOYSA-N
MW259.20 g/mol
LogP0.65
Rot. Bonds6

About 4-[(2-phosphonoethylamino)methyl]benzoic acid

4-[(2-phosphonoethylamino)methyl]benzoic acid (PubChem CID 154020772) has the molecular formula C10H14NO5P and a molecular weight of 259.20 g/mol. Its IUPAC name is 4-[(2-phosphonoethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-phosphonoethylamino)methyl]benzoic acid
PubChem CID154020772
Molecular FormulaC10H14NO5P
Molecular Weight259.20 g/mol
Exact Mass259.06
IUPAC Name4-[(2-phosphonoethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCP(=O)(O)O)cc1
InChIInChI=1S/C10H14NO5P/c12-10(13)9-3-1-8(2-4-9)7-11-5-6-17(14,15)16/h1-4,11H,5-7H2,(H,12,13)(H2,14,15,16)
InChIKeyJTLDVOIZHSDIMJ-UHFFFAOYSA-N
XLogP0.65
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid
CID 83109931
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187458
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
3-[(4-nonanoylphenyl)methylamino]propylphosphonic acid
CID 10172513
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phosphonoethylamino)methyl]benzoic acid?
The IUPAC name of 4-[(2-phosphonoethylamino)methyl]benzoic acid (CID 154020772) is 4-[(2-phosphonoethylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-phosphonoethylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(2-phosphonoethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCCP(=O)(O)O)cc1.
What is the InChIKey of 4-[(2-phosphonoethylamino)methyl]benzoic acid?
The InChIKey is JTLDVOIZHSDIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5P/c12-10(13)9-3-1-8(2-4-9)7-11-5-6-17(14,15)16/h1-4,11H,5-7H2,(H,12,13)(H2,14,15,16).
What are the key properties of 4-[(2-phosphonoethylamino)methyl]benzoic acid?
4-[(2-phosphonoethylamino)methyl]benzoic acid has a molecular weight of 259.20 g/mol, XLogP of 0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phosphonoethylamino)methyl]benzoic acid is sourced from PubChem (CID 154020772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).