N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide

C13H19NO3 — CID 113199070

IUPACN-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide
SMILESCCCCN(C)C(=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO3/c1-3-4-7-14(2)13(17)9-10-5-6-11(15)12(16)8-10/h5-6,8,15-16H,3-4,7,9H2,1-2H3
InChIKeyHOUXEARPMJDLQW-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.90
Rot. Bonds5

About N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide

N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide (PubChem CID 113199070) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide
PubChem CID113199070
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC NameN-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide
SMILESCCCCN(C)C(=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO3/c1-3-4-7-14(2)13(17)9-10-5-6-11(15)12(16)8-10/h5-6,8,15-16H,3-4,7,9H2,1-2H3
InChIKeyHOUXEARPMJDLQW-UHFFFAOYSA-N
XLogP1.90
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.90
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

2-(3,4-dihydroxyphenyl)-N-methylacetohydrazide
CID 165452986
N-butyl-N-methyl-2-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetamide
CID 110773328
N-butyl-N-methyl-2-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)acetamide
CID 110773275
4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid
CID 43329651
4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672367
2-(4-butylphenyl)-N-(3-hydroxybutyl)-N-methylacetamide
CID 115673298
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
4-[[3-aminopropyl(methyl)amino]methyl]benzene-1,2-diol
CID 115318850
2-(3,4-dichlorophenyl)-N-(5-hydroxypentyl)-N-methylacetamide
CID 107202302
N-(5-aminopentyl)-2-(3,4-difluorophenyl)-N-methylacetamide
CID 107206768
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154334
N-[2-[butyl(methyl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112995384

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide?
The IUPAC name of N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide (CID 113199070) is N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide.
What is the SMILES notation for N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide?
The canonical SMILES for N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide is CCCCN(C)C(=O)Cc1ccc(O)c(O)c1.
What is the InChIKey of N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide?
The InChIKey is HOUXEARPMJDLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-4-7-14(2)13(17)9-10-5-6-11(15)12(16)8-10/h5-6,8,15-16H,3-4,7,9H2,1-2H3.
What are the key properties of N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide?
N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide has a molecular weight of 237.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3,4-dihydroxyphenyl)-N-methylacetamide is sourced from PubChem (CID 113199070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).