2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide

C14H18BrNO3 — CID 115649422

IUPAC2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)C(C)(C)Br
InChIInChI=1S/C14H18BrNO3/c1-14(2,15)13(17)16(3)9-10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8H,6-7,9H2,1-3H3
InChIKeyNENWWKOXDLUAHI-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.59
Rot. Bonds3

About 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide

2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide (PubChem CID 115649422) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
PubChem CID115649422
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)C(C)(C)Br
InChIInChI=1S/C14H18BrNO3/c1-14(2,15)13(17)16(3)9-10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8H,6-7,9H2,1-3H3
InChIKeyNENWWKOXDLUAHI-UHFFFAOYSA-N
XLogP2.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethyl-N-methylbutanamide
CID 79814212
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 62847623
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34764567
2-bromo-N,2-dimethyl-N-(naphthalen-2-ylmethyl)propanamide
CID 114328072
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide
CID 115167257
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166358
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
CID 55372223

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide?
The IUPAC name of 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide (CID 115649422) is 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide.
What is the SMILES notation for 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide?
The canonical SMILES for 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)C(C)(C)Br.
What is the InChIKey of 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide?
The InChIKey is NENWWKOXDLUAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(2,15)13(17)16(3)9-10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide?
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide has a molecular weight of 328.21 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide is sourced from PubChem (CID 115649422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).