3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide

C12H14BrNO3 — CID 121002967

IUPAC3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H14BrNO3/c1-14(2)12(15)4-3-8-5-10-11(6-9(8)13)17-7-16-10/h5-6H,3-4,7H2,1-2H3
InChIKeyQYTQNBSCQFNIOE-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.20
Rot. Bonds3

About 3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide

3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide (PubChem CID 121002967) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide
PubChem CID121002967
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H14BrNO3/c1-14(2)12(15)4-3-8-5-10-11(6-9(8)13)17-7-16-10/h5-6H,3-4,7H2,1-2H3
InChIKeyQYTQNBSCQFNIOE-UHFFFAOYSA-N
XLogP2.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741
3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide
CID 172652100
ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 170884675
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 43393596
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
CID 53349637
O-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]hydroxylamine
CID 117403795
2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
CID 8965287
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
CID 60926380
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal
CID 117430265
2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619209
2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 112803331
2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane
CID 11989001

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide?
The IUPAC name of 3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide (CID 121002967) is 3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide.
What is the SMILES notation for 3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide?
The canonical SMILES for 3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide is CN(C)C(=O)CCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide?
The InChIKey is QYTQNBSCQFNIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-14(2)12(15)4-3-8-5-10-11(6-9(8)13)17-7-16-10/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide?
3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide has a molecular weight of 300.15 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide is sourced from PubChem (CID 121002967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).