N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide

C12H15BrN2O3 — CID 116813578

IUPACN-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide
SMILESCc1cc(N)c(NC(=O)C2COCCO2)c(Br)c1
InChIInChI=1S/C12H15BrN2O3/c1-7-4-8(13)11(9(14)5-7)15-12(16)10-6-17-2-3-18-10/h4-5,10H,2-3,6,14H2,1H3,(H,15,16)
InChIKeyALGBLTBPMVCSDX-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.69
Rot. Bonds2

About N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide

N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide (PubChem CID 116813578) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide
PubChem CID116813578
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC NameN-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide
SMILESCc1cc(N)c(NC(=O)C2COCCO2)c(Br)c1
InChIInChI=1S/C12H15BrN2O3/c1-7-4-8(13)11(9(14)5-7)15-12(16)10-6-17-2-3-18-10/h4-5,10H,2-3,6,14H2,1H3,(H,15,16)
InChIKeyALGBLTBPMVCSDX-UHFFFAOYSA-N
XLogP1.69
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-6-bromo-4-methylphenyl)oxolane-3-carboxamide
CID 116813691
2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid
CID 63112038
N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 55110602
N-(2-amino-6-bromo-4-methylphenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106892292
N-(2-amino-5-methoxyphenyl)-1,4-dioxane-2-carboxamide
CID 63258036
N-(3-methyl-4-sulfamoylphenyl)-1,4-dioxane-2-carboxamide
CID 62805272
N-(6-amino-1,3-benzodioxol-5-yl)-1,4-dioxane-2-carboxamide;hydrochloride
CID 119261098
N-(2-amino-6-bromo-4-methylphenyl)-2,4,6-trifluorobenzamide
CID 116813509
N-(5-bromo-2-methoxyphenyl)-1,4-dioxane-2-carboxamide
CID 55110367
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
(6-amino-5-methyl-2,3-dihydroindol-1-yl)-(1,4-dioxan-2-yl)methanone
CID 83212270

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide (CID 116813578) is N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide is Cc1cc(N)c(NC(=O)C2COCCO2)c(Br)c1.
What is the InChIKey of N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide?
The InChIKey is ALGBLTBPMVCSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-7-4-8(13)11(9(14)5-7)15-12(16)10-6-17-2-3-18-10/h4-5,10H,2-3,6,14H2,1H3,(H,15,16).
What are the key properties of N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide?
N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide has a molecular weight of 315.17 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-6-bromo-4-methylphenyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 116813578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).