N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine

C13H16BrN3O2S — CID 103524511

IUPACN-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine
SMILESCCNC(c1cnsn1)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C13H16BrN3O2S/c1-4-15-12(9-7-16-20-17-9)8-5-6-10(18-2)11(14)13(8)19-3/h5-7,12,15H,4H2,1-3H3
InChIKeyJOHMOVHJWXSNNG-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.02
Rot. Bonds6

About N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine

N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine (PubChem CID 103524511) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine
PubChem CID103524511
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC NameN-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine
SMILESCCNC(c1cnsn1)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C13H16BrN3O2S/c1-4-15-12(9-7-16-20-17-9)8-5-6-10(18-2)11(14)13(8)19-3/h5-7,12,15H,4H2,1-3H3
InChIKeyJOHMOVHJWXSNNG-UHFFFAOYSA-N
XLogP3.02
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methoxy-5-methylphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine
CID 105144099
N-[(3-bromo-2,4-dimethoxyphenyl)-pyrazin-2-ylmethyl]ethanamine
CID 103523310
N-[(3-bromo-2,4-dimethoxyphenyl)-(thiadiazol-4-yl)methyl]ethanamine
CID 103524505
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 103523448
N-[(3,4-diethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine
CID 105143439
N-[(2-propoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine
CID 105180804
2-(5-bromo-2-methoxyphenyl)-N-ethyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 105110441
N-[(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine
CID 105186864
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-N-ethylethanamine
CID 103523415
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 103523550
N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 103523466
N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 103524435

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine (CID 103524511) is N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine is CCNC(c1cnsn1)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine?
The InChIKey is JOHMOVHJWXSNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-4-15-12(9-7-16-20-17-9)8-5-6-10(18-2)11(14)13(8)19-3/h5-7,12,15H,4H2,1-3H3.
What are the key properties of N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine?
N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine has a molecular weight of 358.26 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 103524511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).