N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide

C13H16BrNO3 — CID 114314347

IUPACN-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)(CBr)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16BrNO3/c1-3-13(2,7-14)15-12(16)9-4-5-10-11(6-9)18-8-17-10/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyIYFRZJUMTZRPTG-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.71
Rot. Bonds4

About N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide

N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 114314347) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID114314347
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC NameN-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)(CBr)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16BrNO3/c1-3-13(2,7-14)15-12(16)9-4-5-10-11(6-9)18-8-17-10/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyIYFRZJUMTZRPTG-UHFFFAOYSA-N
XLogP2.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.71
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-(2-phenylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113091743
N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide
CID 114314436
N-(1,1-diphenylethyl)-1,3-benzodioxole-5-carboxamide
CID 56522895
N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 11782753
N-(1-bromo-2-methylbutan-2-yl)-3-methoxy-4-methylbenzamide
CID 114314575
N-(1-bromo-2-methylbutan-2-yl)furan-3-carboxamide
CID 114314292
2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69495896
3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66172397
N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide
CID 107156512
1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
CID 143294185
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 166180875

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 114314347) is N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide is CCC(C)(CBr)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is IYFRZJUMTZRPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-13(2,7-14)15-12(16)9-4-5-10-11(6-9)18-8-17-10/h4-6H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 314.18 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 114314347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).