3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide

C11H15NO4 — CID 103956182

IUPAC3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
SMILESCC(CO)N(C)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO4/c1-7(6-13)12(2)11(16)8-3-4-9(14)10(15)5-8/h3-5,7,13-15H,6H2,1-2H3
InChIKeyZHMCOXUHIKCQSI-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.55
Rot. Bonds3

About 3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide

3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide (PubChem CID 103956182) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
PubChem CID103956182
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
SMILESCC(CO)N(C)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO4/c1-7(6-13)12(2)11(16)8-3-4-9(14)10(15)5-8/h3-5,7,13-15H,6H2,1-2H3
InChIKeyZHMCOXUHIKCQSI-UHFFFAOYSA-N
XLogP0.55
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide
CID 107727840
4-(dimethylamino)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113344177
N-(1-hydroxypropan-2-yl)-N-methyl-4-sulfanylbenzamide
CID 107034868
N-(1-hydroxypropan-2-yl)-4-iodo-N-methylbenzamide
CID 115765134
4-chloro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 115765131
3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide
CID 103956449
N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide
CID 107034867
ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide
CID 144926311
4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 102852055
2,6-dichloro-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide
CID 115869509
N-(1-aminopropan-2-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 104556594
N-(1-bromopropan-2-yl)-3-chloro-4-hydroxy-N-methylbenzamide
CID 104555993

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide?
The IUPAC name of 3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide (CID 103956182) is 3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide.
What is the SMILES notation for 3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide?
The canonical SMILES for 3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide is CC(CO)N(C)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide?
The InChIKey is ZHMCOXUHIKCQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7(6-13)12(2)11(16)8-3-4-9(14)10(15)5-8/h3-5,7,13-15H,6H2,1-2H3.
What are the key properties of 3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide?
3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide has a molecular weight of 225.24 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide is sourced from PubChem (CID 103956182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).