2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide

C14H19BrN2O3 — CID 104923422

IUPAC2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H19BrN2O3/c1-3-17(2)13(18)9-16-8-10-6-11(15)14-12(7-10)19-4-5-20-14/h6-7,16H,3-5,8-9H2,1-2H3
InChIKeySXJZLOCICBNHMZ-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.79
Rot. Bonds5

About 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide

2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide (PubChem CID 104923422) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide
PubChem CID104923422
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H19BrN2O3/c1-3-17(2)13(18)9-16-8-10-6-11(15)14-12(7-10)19-4-5-20-14/h6-7,16H,3-5,8-9H2,1-2H3
InChIKeySXJZLOCICBNHMZ-UHFFFAOYSA-N
XLogP1.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylacetamide
CID 104923517
ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate
CID 60810649
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43553153
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720789
2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N,N-dimethylacetamide
CID 60658456
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106334880
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634716
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]ethyl]acetamide
CID 43326850
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide (CID 104923422) is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide is CCN(C)C(=O)CNCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide?
The InChIKey is SXJZLOCICBNHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-17(2)13(18)9-16-8-10-6-11(15)14-12(7-10)19-4-5-20-14/h6-7,16H,3-5,8-9H2,1-2H3.
What are the key properties of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide?
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide has a molecular weight of 343.22 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 104923422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).