4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid

C14H21NO5 — CID 22994624

IUPAC4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid
SMILESCC(O)C(O)CN(CCCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO5/c1-10(17)13(18)9-15(7-2-8-16)12-5-3-11(4-6-12)14(19)20/h3-6,10,13,16-18H,2,7-9H2,1H3,(H,19,20)
InChIKeyZWULOCNBVBEKDX-UHFFFAOYSA-N
MW283.32 g/mol
LogP0.32
Rot. Bonds8

About 4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid

4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid (PubChem CID 22994624) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid
PubChem CID22994624
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid
SMILESCC(O)C(O)CN(CCCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO5/c1-10(17)13(18)9-15(7-2-8-16)12-5-3-11(4-6-12)14(19)20/h3-6,10,13,16-18H,2,7-9H2,1H3,(H,19,20)
InChIKeyZWULOCNBVBEKDX-UHFFFAOYSA-N
XLogP0.32
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[bis(4-hydroxypentyl)amino]benzoic acid
CID 22994623
3-[4-[bis(3-hydroxypropyl)amino]-N-(3-hydroxypropyl)anilino]propan-1-ol
CID 67533016
tris(propane-1,2-diol);terephthalic acid
CID 70477156
[4-[bis(2-hydroxyethyl)amino]phenyl]-[4-[bis(2-hydroxypropyl)amino]phenyl]methanone
CID 21325578
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid
CID 134540937
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
2-methylpentane-1,5-diol;terephthalic acid
CID 174949812
4-[1-carboxyethyl(ethyl)amino]benzoic acid
CID 90744202
4-[bis(2-methylsulfonylethyl)amino]benzoic acid
CID 23168887
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid?
The IUPAC name of 4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid (CID 22994624) is 4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid.
What is the SMILES notation for 4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid?
The canonical SMILES for 4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid is CC(O)C(O)CN(CCCO)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid?
The InChIKey is ZWULOCNBVBEKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-10(17)13(18)9-15(7-2-8-16)12-5-3-11(4-6-12)14(19)20/h3-6,10,13,16-18H,2,7-9H2,1H3,(H,19,20).
What are the key properties of 4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid?
4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid has a molecular weight of 283.32 g/mol, XLogP of 0.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid is sourced from PubChem (CID 22994624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).