4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid

C15H15NO4 — CID 107705412

IUPAC4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C15H15NO4/c1-9(11-6-13(17)8-14(18)7-11)16-12-4-2-10(3-5-12)15(19)20/h2-9,16-18H,1H3,(H,19,20)
InChIKeyQMMFFGDYRMYERR-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.97
Rot. Bonds4

About 4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid

4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid (PubChem CID 107705412) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid
PubChem CID107705412
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C15H15NO4/c1-9(11-6-13(17)8-14(18)7-11)16-12-4-2-10(3-5-12)15(19)20/h2-9,16-18H,1H3,(H,19,20)
InChIKeyQMMFFGDYRMYERR-UHFFFAOYSA-N
XLogP2.97
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid
CID 43321605
5-[1-[4-(hydroxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107707113
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774326
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43139175
5-[1-(3,4-dichloroanilino)ethyl]benzene-1,3-diol
CID 107704974
4-[[(1R)-1-carboxyethyl]amino]benzoic acid
CID 45089845
5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol
CID 107705679
4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid
CID 60781692
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzoic acid
CID 64828980
4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 65332857
4-(1,1-difluoropropan-2-ylamino)benzoic acid
CID 102868222

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid?
The IUPAC name of 4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid (CID 107705412) is 4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid?
The canonical SMILES for 4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid is CC(Nc1ccc(C(=O)O)cc1)c1cc(O)cc(O)c1.
What is the InChIKey of 4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid?
The InChIKey is QMMFFGDYRMYERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-9(11-6-13(17)8-14(18)7-11)16-12-4-2-10(3-5-12)15(19)20/h2-9,16-18H,1H3,(H,19,20).
What are the key properties of 4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid?
4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 2.97, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 107705412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).