3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide

C12H18N2O3 — CID 107728714

IUPAC3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide
SMILESCCCNCCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H18N2O3/c1-2-5-13-6-7-14-12(17)9-3-4-10(15)11(16)8-9/h3-4,8,13,15-16H,2,5-7H2,1H3,(H,14,17)
InChIKeyXKSZBNKNNXUXKS-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.83
Rot. Bonds6

About 3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide

3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide (PubChem CID 107728714) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide
PubChem CID107728714
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide
SMILESCCCNCCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H18N2O3/c1-2-5-13-6-7-14-12(17)9-3-4-10(15)11(16)8-9/h3-4,8,13,15-16H,2,5-7H2,1H3,(H,14,17)
InChIKeyXKSZBNKNNXUXKS-UHFFFAOYSA-N
XLogP0.83
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-methoxy-N-[2-(propylamino)ethyl]benzamide
CID 79733240
2-hydroxy-5-methyl-N-[2-(propylamino)ethyl]benzamide
CID 55100965
2-hydroxy-5-iodo-N-[2-(propylamino)ethyl]benzamide
CID 107732069
3,4-diethoxy-N-[2-(propylamino)ethyl]benzamide
CID 62658818
4-fluoro-3-hydroxy-N-propylbenzamide
CID 130057564
4-bromo-N-[2-(propylamino)ethyl]benzamide
CID 62658628
2-hydroxy-4-(propylcarbamoyl)benzoic acid
CID 162361701
N-[3-(diethylamino)propyl]-3,4-dihydroxybenzamide
CID 103956220
3,4-dihydroxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]benzamide
CID 177473805
N-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydroxybenzamide
CID 103955611
4-cyano-N-[2-(propylamino)ethyl]benzamide
CID 55100867
N-[2-(ethylamino)ethyl]-3-hydroxy-4-methoxybenzamide
CID 79733239

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide (CID 107728714) is 3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide is CCCNCCNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide?
The InChIKey is XKSZBNKNNXUXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-5-13-6-7-14-12(17)9-3-4-10(15)11(16)8-9/h3-4,8,13,15-16H,2,5-7H2,1H3,(H,14,17).
What are the key properties of 3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide?
3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide has a molecular weight of 238.29 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide is sourced from PubChem (CID 107728714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).