3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide

C12H17NO3 — CID 103956449

IUPAC3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO3/c1-8(2)7-13(3)12(16)9-4-5-10(14)11(15)6-9/h4-6,8,14-15H,7H2,1-3H3
InChIKeyIGCFOCIREKESIG-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.83
Rot. Bonds3

About 3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide

3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide (PubChem CID 103956449) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide
PubChem CID103956449
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO3/c1-8(2)7-13(3)12(16)9-4-5-10(14)11(15)6-9/h4-6,8,14-15H,7H2,1-3H3
InChIKeyIGCFOCIREKESIG-UHFFFAOYSA-N
XLogP1.83
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3,4-dihydroxy-N-methylbenzamide
CID 107728901
ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide
CID 144926311
3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 103956182
N-(2-chloropropyl)-3-hydroxy-N,4-dimethylbenzamide
CID 63393949
3-bromo-N-methyl-N-(2-methylpropyl)benzamide
CID 43243440
N,3-dimethyl-4-(methylamino)-N-(2-methylpropyl)benzamide
CID 63210523
4-bromo-N-methyl-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 81449756
N-methyl-N-(2-methylpropyl)-4-methylsulfonylbenzamide
CID 134058555
3-hydroxy-N,4-dimethyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 103957388
3-(chloromethyl)-N-methyl-N-(2-methylpropyl)benzamide
CID 43271895
N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide
CID 107727840
3-acetamido-N-methyl-N-(2-methylpropyl)benzamide
CID 47163271

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide?
The IUPAC name of 3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide (CID 103956449) is 3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide is CC(C)CN(C)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide?
The InChIKey is IGCFOCIREKESIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(2)7-13(3)12(16)9-4-5-10(14)11(15)6-9/h4-6,8,14-15H,7H2,1-3H3.
What are the key properties of 3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide?
3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 223.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 103956449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).