1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

C13H17ClN4O — CID 104997646

IUPAC1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H17ClN4O/c1-15-11(7-13-16-8-17-18(13)2)10-6-9(14)4-5-12(10)19-3/h4-6,8,11,15H,7H2,1-3H3
InChIKeyAAXCGORAMZEUKX-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.98
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104997646) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104997646
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H17ClN4O/c1-15-11(7-13-16-8-17-18(13)2)10-6-9(14)4-5-12(10)19-3/h4-6,8,11,15H,7H2,1-3H3
InChIKeyAAXCGORAMZEUKX-UHFFFAOYSA-N
XLogP1.98
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997507
N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997749
1-(2,6-dimethoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997696
1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997495
2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol
CID 116830604
1-(2,5-dichlorothiophen-3-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 114022140
1-(2-iodophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997588
1-(2,5-dichlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999862
1-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)-N-methylethanamine
CID 61079470
1-(5-chloro-2-methoxyphenyl)-N-methylpropane-1,3-diamine
CID 116948362
1-(2,4-dichlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105002097
1-(2,6-dimethyl-3-pyridinyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 105159439

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 104997646) is 1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is CNC(Cc1ncnn1C)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is AAXCGORAMZEUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-15-11(7-13-16-8-17-18(13)2)10-6-9(14)4-5-12(10)19-3/h4-6,8,11,15H,7H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 280.76 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104997646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).