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

C15H15Br2NO2S — CID 107960779

IUPACN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(Br)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H15Br2NO2S/c1-2-18-15(9-5-14(17)21-8-9)10-6-12-13(7-11(10)16)20-4-3-19-12/h5-8,15,18H,2-4H2,1H3
InChIKeyWDGBRPITIIAJHX-UHFFFAOYSA-N
MW433.17 g/mol
LogP4.74
Rot. Bonds4

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

N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine (PubChem CID 107960779) has the molecular formula C15H15Br2NO2S and a molecular weight of 433.17 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
PubChem CID107960779
Molecular FormulaC15H15Br2NO2S
Molecular Weight433.17 g/mol
Exact Mass430.92
IUPAC NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(Br)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H15Br2NO2S/c1-2-18-15(9-5-14(17)21-8-9)10-6-12-13(7-11(10)16)20-4-3-19-12/h5-8,15,18H,2-4H2,1H3
InChIKeyWDGBRPITIIAJHX-UHFFFAOYSA-N
XLogP4.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.17
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79691117
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine
CID 107960685
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 43492641
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 105010722
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-2-methylbutan-1-amine
CID 43492661
N-[(5-bromothiophen-3-yl)-(2,5-diethylphenyl)methyl]ethanamine
CID 107961012
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine
CID 43492667
7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 114021610
N-[(5-bromothiophen-3-yl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135400
(5-bromothiophen-3-yl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 107964192
N-[(5-bromo-4-methylthiophen-2-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961140
N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106657198

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine (CID 107960779) is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine is CCNC(c1csc(Br)c1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine?
The InChIKey is WDGBRPITIIAJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NO2S/c1-2-18-15(9-5-14(17)21-8-9)10-6-12-13(7-11(10)16)20-4-3-19-12/h5-8,15,18H,2-4H2,1H3.
What are the key properties of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine?
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine has a molecular weight of 433.17 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 107960779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).