6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C14H13Br2NO2S — CID 63426677

IUPAC6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC(Nc1cc2c(cc1Br)OCCO2)c1ccc(Br)s1
InChIInChI=1S/C14H13Br2NO2S/c1-8(13-2-3-14(16)20-13)17-10-7-12-11(6-9(10)15)18-4-5-19-12/h2-3,6-8,17H,4-5H2,1H3
InChIKeyWQLDHATXIXKDSA-UHFFFAOYSA-N
MW419.14 g/mol
LogP5.22
Rot. Bonds3

About 6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 63426677) has the molecular formula C14H13Br2NO2S and a molecular weight of 419.14 g/mol. Its IUPAC name is 6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID63426677
Molecular FormulaC14H13Br2NO2S
Molecular Weight419.14 g/mol
Exact Mass416.90
IUPAC Name6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC(Nc1cc2c(cc1Br)OCCO2)c1ccc(Br)s1
InChIInChI=1S/C14H13Br2NO2S/c1-8(13-2-3-14(16)20-13)17-10-7-12-11(6-9(10)15)18-4-5-19-12/h2-3,6-8,17H,4-5H2,1H3
InChIKeyWQLDHATXIXKDSA-UHFFFAOYSA-N
XLogP5.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.14
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681742
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline
CID 63418639
6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681824
6-bromo-N-(1-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681820
3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol
CID 43681827
6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 55198333
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline
CID 104814957
6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 102613385
5-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2-fluoroaniline
CID 63423744
2,6-dibromo-N-[1-(5-bromothiophen-2-yl)ethyl]aniline
CID 107597590
(5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61088813
N-[1-(5-bromothiophen-2-yl)ethyl]-2,4-di(propan-2-yl)aniline
CID 63434709

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 63426677) is 6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is CC(Nc1cc2c(cc1Br)OCCO2)c1ccc(Br)s1.
What is the InChIKey of 6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is WQLDHATXIXKDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2S/c1-8(13-2-3-14(16)20-13)17-10-7-12-11(6-9(10)15)18-4-5-19-12/h2-3,6-8,17H,4-5H2,1H3.
What are the key properties of 6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 419.14 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 63426677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).