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

C15H15BrINO2S — CID 79691117

IUPACN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H15BrINO2S/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
InChIKeyDSHJSWOUSPTKIN-UHFFFAOYSA-N
MW480.17 g/mol
LogP4.59
Rot. Bonds4

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

N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine (PubChem CID 79691117) has the molecular formula C15H15BrINO2S and a molecular weight of 480.17 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
PubChem CID79691117
Molecular FormulaC15H15BrINO2S
Molecular Weight480.17 g/mol
Exact Mass478.91
IUPAC NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H15BrINO2S/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
InChIKeyDSHJSWOUSPTKIN-UHFFFAOYSA-N
XLogP4.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.17
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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)-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-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 105399037
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 105010722
N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 103394722
N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571
N-[(5-iodothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115808897
N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 106944748
N-[(5-iodothiophen-3-yl)-(4-methylphenyl)methyl]ethanamine
CID 79693662
N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693289
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-2-methylbutan-1-amine
CID 43492661

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine (CID 79691117) is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine is CCNC(c1csc(I)c1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The InChIKey is DSHJSWOUSPTKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrINO2S/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-iodothiophen-3-yl)methyl]ethanamine?
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine has a molecular weight of 480.17 g/mol, XLogP of 4.59, 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-iodothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 79691117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).