N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide

C12H18N2O3 — CID 107727561

IUPACN-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide
SMILESCC(C)(CCN)NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H18N2O3/c1-12(2,5-6-13)14-11(17)8-3-4-9(15)10(16)7-8/h3-4,7,15-16H,5-6,13H2,1-2H3,(H,14,17)
InChIKeyPXIUMSYIEJRZIO-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.95
Rot. Bonds4

About N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide

N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide (PubChem CID 107727561) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide
PubChem CID107727561
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC NameN-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide
SMILESCC(C)(CCN)NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H18N2O3/c1-12(2,5-6-13)14-11(17)8-3-4-9(15)10(16)7-8/h3-4,7,15-16H,5-6,13H2,1-2H3,(H,14,17)
InChIKeyPXIUMSYIEJRZIO-UHFFFAOYSA-N
XLogP0.95
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.95
H-Bond Donors ≤ 54
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-(1,3-dibromo-2-methylpropan-2-yl)-3,4-dihydroxybenzamide
CID 107729059
4-hydroxy-N-(1-hydroxy-2-methylpropan-2-yl)-3-methylbenzamide
CID 103957694
4-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-hydroxybenzamide
CID 106095382
4-hydroxy-3-methyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 103955509
4-[(3-hydroxy-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 79725836
4-tert-butyl-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 115870121
N-(1-amino-2-methylpropan-2-yl)-3-iodo-4-methylbenzamide
CID 119524913
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696
3,4-dihydroxy-N-methoxybenzamide
CID 103956380
N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide
CID 107729054
3-chloro-4-hydroxy-N-(1-methoxy-2-methylpropan-2-yl)benzamide
CID 113470520
N-(2-amino-4,4-dimethylpentyl)-3,4-dihydroxybenzamide
CID 107727577

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide (CID 107727561) is N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide is CC(C)(CCN)NC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide?
The InChIKey is PXIUMSYIEJRZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,5-6-13)14-11(17)8-3-4-9(15)10(16)7-8/h3-4,7,15-16H,5-6,13H2,1-2H3,(H,14,17).
What are the key properties of N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide?
N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide has a molecular weight of 238.29 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methylbutan-2-yl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 107727561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).