1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine

C14H13Br2NO2S — CID 107960685

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1csc(Br)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H13Br2NO2S/c1-17-14(8-4-13(16)20-7-8)9-5-11-12(6-10(9)15)19-3-2-18-11/h4-7,14,17H,2-3H2,1H3
InChIKeyRDXNUCGLDLRXFJ-UHFFFAOYSA-N
MW419.14 g/mol
LogP4.35
Rot. Bonds3

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine (PubChem CID 107960685) has the molecular formula C14H13Br2NO2S and a molecular weight of 419.14 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine
PubChem CID107960685
Molecular FormulaC14H13Br2NO2S
Molecular Weight419.14 g/mol
Exact Mass416.90
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1csc(Br)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H13Br2NO2S/c1-17-14(8-4-13(16)20-7-8)9-5-11-12(6-10(9)15)19-3-2-18-11/h4-7,14,17H,2-3H2,1H3
InChIKeyRDXNUCGLDLRXFJ-UHFFFAOYSA-N
XLogP4.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107960779
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-phenylmethanamine
CID 43486217
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine
CID 43486228
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79691117
1-(5-bromothiophen-3-yl)-1-(2,3-dihydrofuran-5-yl)-N-methylmethanamine
CID 102652893
5-bromo-6-[(5-bromothiophen-3-yl)-(methylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 107960973
1-(4-bromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 105010417
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine
CID 43486189
1-(5-bromothiophen-3-yl)-1-(2,5-dimethylfuran-3-yl)-N-methylmethanamine
CID 107960902
7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 114021610
1-(5-bromothiophen-3-yl)-N-methyl-1-(2-methylphenyl)methanamine
CID 105094830
1-(3-bromo-2-fluorophenyl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine
CID 106647686

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine (CID 107960685) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine is CNC(c1csc(Br)c1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine?
The InChIKey is RDXNUCGLDLRXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2S/c1-17-14(8-4-13(16)20-7-8)9-5-11-12(6-10(9)15)19-3-2-18-11/h4-7,14,17H,2-3H2,1H3.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine has a molecular weight of 419.14 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine is sourced from PubChem (CID 107960685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).