N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine

C14H18BrN3OS — CID 105110384

IUPACN-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)ccc1OC)c1cnsn1
InChIInChI=1S/C14H18BrN3OS/c1-3-6-16-12(13-9-17-20-18-13)8-10-7-11(15)4-5-14(10)19-2/h4-5,7,9,12,16H,3,6,8H2,1-2H3
InChIKeyTWKUQWKDKHMXQW-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.59
Rot. Bonds7

About N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine

N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine (PubChem CID 105110384) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine
PubChem CID105110384
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC NameN-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)ccc1OC)c1cnsn1
InChIInChI=1S/C14H18BrN3OS/c1-3-6-16-12(13-9-17-20-18-13)8-10-7-11(15)4-5-14(10)19-2/h4-5,7,9,12,16H,3,6,8H2,1-2H3
InChIKeyTWKUQWKDKHMXQW-UHFFFAOYSA-N
XLogP3.59
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-N-ethyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 105110441
N-propyl-1-(1,2,5-thiadiazol-3-yl)but-3-en-1-amine
CID 105108337
1-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-N-propylpropan-2-amine
CID 65127733
1-(5-bromo-2-methoxyphenyl)-3-methoxy-N-propylhexan-2-amine
CID 116719357
1-(5-bromo-2-methoxyphenyl)-5,5,5-trifluoro-N-propylpentan-2-amine
CID 79959284
1-(5-bromo-2-methoxyphenyl)-N-propyl-3-thiophen-2-ylpropan-2-amine
CID 62501357
1-(5-bromo-2-methoxyphenyl)-3-cyclopropyl-N-propylbutan-2-amine
CID 115817611
1-(5-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 115816951
1-(5-bromo-2-methoxyphenyl)-N-propylhexan-3-amine
CID 63399896
N-propyl-1-(1,2,5-thiadiazol-3-yl)pent-4-yn-1-amine
CID 105149148
2-(5-bromo-2-methoxyphenyl)-1-(3-bromothiophen-2-yl)-N-ethylethanamine
CID 115817250
2-(5-bromo-2-methoxyphenyl)-N-methyl-1-pyrimidin-4-ylethanamine
CID 63987280

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine (CID 105110384) is N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(Br)ccc1OC)c1cnsn1.
What is the InChIKey of N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine?
The InChIKey is TWKUQWKDKHMXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-3-6-16-12(13-9-17-20-18-13)8-10-7-11(15)4-5-14(10)19-2/h4-5,7,9,12,16H,3,6,8H2,1-2H3.
What are the key properties of N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine?
N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine has a molecular weight of 356.29 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105110384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).