3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid

C18H20N2O6 — CID 102164830

IUPAC3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(CNCCNCc2cc(C(=O)O)ccc2O)c1
InChIInChI=1S/C18H20N2O6/c21-15-3-1-11(17(23)24)7-13(15)9-19-5-6-20-10-14-8-12(18(25)26)2-4-16(14)22/h1-4,7-8,19-22H,5-6,9-10H2,(H,23,24)(H,25,26)
InChIKeyYOHMRQTZTNOOHM-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.37
Rot. Bonds9

About 3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid

3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid (PubChem CID 102164830) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid
PubChem CID102164830
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(CNCCNCc2cc(C(=O)O)ccc2O)c1
InChIInChI=1S/C18H20N2O6/c21-15-3-1-11(17(23)24)7-13(15)9-19-5-6-20-10-14-8-12(18(25)26)2-4-16(14)22/h1-4,7-8,19-22H,5-6,9-10H2,(H,23,24)(H,25,26)
InChIKeyYOHMRQTZTNOOHM-UHFFFAOYSA-N
XLogP1.37
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.37
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174573834
4-hydroxy-3-prop-2-enylbenzoic acid;zinc
CID 67875987
3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid
CID 84761692
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443
3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
CID 43139894
4-ethyl-2-[[2-[(5-ethyl-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 3843205
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 70545209
4-hydroxy-3-(2-nitroethyl)benzoic acid
CID 174575556
3-(diazenylmethyl)-4-hydroxybenzoic acid
CID 123518524

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid (CID 102164830) is 3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(CNCCNCc2cc(C(=O)O)ccc2O)c1.
What is the InChIKey of 3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid?
The InChIKey is YOHMRQTZTNOOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c21-15-3-1-11(17(23)24)7-13(15)9-19-5-6-20-10-14-8-12(18(25)26)2-4-16(14)22/h1-4,7-8,19-22H,5-6,9-10H2,(H,23,24)(H,25,26).
What are the key properties of 3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid?
3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid has a molecular weight of 360.37 g/mol, XLogP of 1.37, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 102164830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).