2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine

C12H16BrNO2 — CID 117461082

IUPAC2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine
SMILESCNCCc1cc(Br)c2c(c1C)OCCO2
InChIInChI=1S/C12H16BrNO2/c1-8-9(3-4-14-2)7-10(13)12-11(8)15-5-6-16-12/h7,14H,3-6H2,1-2H3
InChIKeyULARYSWTLGJZLY-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.29
Rot. Bonds3

About 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine

2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine (PubChem CID 117461082) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine
PubChem CID117461082
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine
SMILESCNCCc1cc(Br)c2c(c1C)OCCO2
InChIInChI=1S/C12H16BrNO2/c1-8-9(3-4-14-2)7-10(13)12-11(8)15-5-6-16-12/h7,14H,3-6H2,1-2H3
InChIKeyULARYSWTLGJZLY-UHFFFAOYSA-N
XLogP2.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

O-[2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117464905
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483700
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-one
CID 117481672
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-N-methylmethanamine
CID 84713190
2-(7-methoxy-6-methyl-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 45097791
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 117437449
2-(3-bromo-5-chloro-2,4-dimethylphenyl)-N-methylethanamine
CID 84811084
N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117431248
2-(6-bromo-4H-1,3-benzodioxin-8-yl)-N-methylethanamine
CID 83903752
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117432619
2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 117428025

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine?
The IUPAC name of 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine (CID 117461082) is 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine.
What is the SMILES notation for 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine?
The canonical SMILES for 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine is CNCCc1cc(Br)c2c(c1C)OCCO2.
What is the InChIKey of 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine?
The InChIKey is ULARYSWTLGJZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8-9(3-4-14-2)7-10(13)12-11(8)15-5-6-16-12/h7,14H,3-6H2,1-2H3.
What are the key properties of 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine?
2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine has a molecular weight of 286.17 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine is sourced from PubChem (CID 117461082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).