N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H22BrNO3 — CID 106356245

IUPACN-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)(C)C(CCBr)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)14(6-7-17)18-15(19)11-4-5-12-13(10-11)21-9-8-20-12/h4-5,10,14H,6-9H2,1-3H3,(H,18,19)
InChIKeyAUEMCARVPRFSPJ-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.39
Rot. Bonds4

About N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 106356245) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID106356245
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC NameN-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)(C)C(CCBr)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)14(6-7-17)18-15(19)11-4-5-12-13(10-11)21-9-8-20-12/h4-5,10,14H,6-9H2,1-3H3,(H,18,19)
InChIKeyAUEMCARVPRFSPJ-UHFFFAOYSA-N
XLogP3.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27233135
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313445
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 7175692
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 94831277
methyl (2R,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 95296407

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 106356245) is N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)(C)C(CCBr)NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is AUEMCARVPRFSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(2,3)14(6-7-17)18-15(19)11-4-5-12-13(10-11)21-9-8-20-12/h4-5,10,14H,6-9H2,1-3H3,(H,18,19).
What are the key properties of N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 356.26 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 106356245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).