N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C16H22BrNO3 — CID 106145351

IUPACN-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(C)(CCCBr)CNC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C16H22BrNO3/c1-16(2,7-4-8-17)11-18-15(19)12-5-3-6-13-14(12)21-10-9-20-13/h3,5-6H,4,7-11H2,1-2H3,(H,18,19)
InChIKeyRGYULLXZTTYMTP-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.39
Rot. Bonds6

About N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 106145351) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID106145351
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC NameN-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(C)(CCCBr)CNC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C16H22BrNO3/c1-16(2,7-4-8-17)11-18-15(19)12-5-3-6-13-14(12)21-10-9-20-13/h3,5-6H,4,7-11H2,1-2H3,(H,18,19)
InChIKeyRGYULLXZTTYMTP-UHFFFAOYSA-N
XLogP3.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614601
N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114147402
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 107848624
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666688
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114298845
N-(2-piperidin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60902424
N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113275942
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 106145351) is N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CC(C)(CCCBr)CNC(=O)c1cccc2c1OCCO2.
What is the InChIKey of N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is RGYULLXZTTYMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(2,7-4-8-17)11-18-15(19)12-5-3-6-13-14(12)21-10-9-20-13/h3,5-6H,4,7-11H2,1-2H3,(H,18,19).
What are the key properties of N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 356.26 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 106145351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).