[2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium

C13H18BrN2O3+ — CID 4261852

IUPAC[2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium
SMILESCC[NH+](CC)CC(=O)Nc1c(Br)ccc2c1OCO2
InChIInChI=1S/C13H17BrN2O3/c1-3-16(4-2)7-11(17)15-12-9(14)5-6-10-13(12)19-8-18-10/h5-6H,3-4,7-8H2,1-2H3,(H,15,17)/p+1
InChIKeyHAJUIGOEXWFTAW-UHFFFAOYSA-O
MW330.20 g/mol
LogP1.04
Rot. Bonds5

About [2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium

[2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium (PubChem CID 4261852) has the molecular formula C13H18BrN2O3+ and a molecular weight of 330.20 g/mol. Its IUPAC name is [2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium.

Molecular Properties

Compound Name[2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium
PubChem CID4261852
Molecular FormulaC13H18BrN2O3+
Molecular Weight330.20 g/mol
Exact Mass329.05
IUPAC Name[2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium
SMILESCC[NH+](CC)CC(=O)Nc1c(Br)ccc2c1OCO2
InChIInChI=1S/C13H17BrN2O3/c1-3-16(4-2)7-11(17)15-12-9(14)5-6-10-13(12)19-8-18-10/h5-6H,3-4,7-8H2,1-2H3,(H,15,17)/p+1
InChIKeyHAJUIGOEXWFTAW-UHFFFAOYSA-O
XLogP1.04
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
5-bromo-1,3-benzodioxole-4-carbonyl chloride
CID 23643774
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium
CID 8541323
5-bromo-4-(nitrosomethyl)-1,3-benzodioxole
CID 91808152
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8904800
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8904864
1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8747978
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
CID 68548890
(5-bromo-1,3-benzodioxol-4-yl)methanimine
CID 90950974
2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride
CID 131851730
3-(1,3-benzodioxol-5-yl)-N-(2,6-diethylphenyl)propanamide
CID 16574716

Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium?
The IUPAC name of [2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium (CID 4261852) is [2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium.
What is the SMILES notation for [2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium?
The canonical SMILES for [2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium is CC[NH+](CC)CC(=O)Nc1c(Br)ccc2c1OCO2.
What is the InChIKey of [2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium?
The InChIKey is HAJUIGOEXWFTAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-16(4-2)7-11(17)15-12-9(14)5-6-10-13(12)19-8-18-10/h5-6H,3-4,7-8H2,1-2H3,(H,15,17)/p+1.
What are the key properties of [2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium?
[2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium has a molecular weight of 330.20 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium is sourced from PubChem (CID 4261852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).