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

C16H22BrNO3 — CID 106145184

IUPACN-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(CCCBr)CNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C16H22BrNO3/c1-16(2,8-5-9-17)11-18-15(19)14-10-20-12-6-3-4-7-13(12)21-14/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,18,19)
InChIKeyYPSFOPQBZNLYPG-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.14
Rot. Bonds6

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

N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 106145184) 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-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID106145184
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC NameN-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(CCCBr)CNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C16H22BrNO3/c1-16(2,8-5-9-17)11-18-15(19)14-10-20-12-6-3-4-7-13(12)21-14/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,18,19)
InChIKeyYPSFOPQBZNLYPG-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
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-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106140339
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665
N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 106141090
N-[2-(2-bromoethoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113274368
N-(1-bromo-3-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114316233
(3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97428582
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
N-(4-chloro-2,2-dimethylbutyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114149349
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 106145184) is N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(CCCBr)CNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YPSFOPQBZNLYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(2,8-5-9-17)11-18-15(19)14-10-20-12-6-3-4-7-13(12)21-14/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,18,19).
What are the key properties of N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 356.26 g/mol, XLogP of 3.14, 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-3-carboxamide is sourced from PubChem (CID 106145184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).