2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine

C12H15BrN4O — CID 65363361

IUPAC2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCNC(Cc1cc(OC)ccc1Br)c1ncn[nH]1
InChIInChI=1S/C12H15BrN4O/c1-14-11(12-15-7-16-17-12)6-8-5-9(18-2)3-4-10(8)13/h3-5,7,11,14H,6H2,1-2H3,(H,15,16,17)
InChIKeyHLXPAKZEIAPYPG-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.08
Rot. Bonds5

About 2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine

2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 65363361) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID65363361
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCNC(Cc1cc(OC)ccc1Br)c1ncn[nH]1
InChIInChI=1S/C12H15BrN4O/c1-14-11(12-15-7-16-17-12)6-8-5-9(18-2)3-4-10(8)13/h3-5,7,11,14H,6H2,1-2H3,(H,15,16,17)
InChIKeyHLXPAKZEIAPYPG-UHFFFAOYSA-N
XLogP2.08
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromo-5-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]hydrazine
CID 105230474
2-(2-bromo-5-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 65363113
2-(2-bromo-5-methoxyphenyl)-1-(3-methoxyphenyl)-N-methylethanamine
CID 65325112
2-(2-bromo-5-methoxyphenyl)-1-(2,5-dibromophenyl)-N-methylethanamine
CID 115862414
2-(2-bromo-5-methoxyphenyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 65325450
2-(2-methoxy-5-methylphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 65362967
2-(2-bromo-5-methoxyphenyl)-1-(3-bromothiophen-2-yl)-N-methylethanamine
CID 115862130
2-(2-bromo-5-methoxyphenyl)-N-methyl-1-thiophen-2-ylethanamine
CID 65325546
2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(thiadiazol-4-yl)ethanamine
CID 105150939
[2-(2-bromo-5-methoxyphenyl)-1-(1H-imidazol-2-yl)ethyl]hydrazine
CID 105252149
2-(2-bromo-5-methoxyphenyl)-1-(2-bromo-3-methylphenyl)-N-methylethanamine
CID 107985010
2-(2-bromo-5-methoxyphenyl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine
CID 115862271

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 65363361) is 2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine is CNC(Cc1cc(OC)ccc1Br)c1ncn[nH]1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is HLXPAKZEIAPYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-14-11(12-15-7-16-17-12)6-8-5-9(18-2)3-4-10(8)13/h3-5,7,11,14H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 311.18 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 65363361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).