3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine

C15H21ClN4O — CID 105159384

IUPAC3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCCNC(Cc1ncnn1C)C(C)Oc1cccc(Cl)c1
InChIInChI=1S/C15H21ClN4O/c1-4-17-14(9-15-18-10-19-20(15)3)11(2)21-13-7-5-6-12(16)8-13/h5-8,10-11,14,17H,4,9H2,1-3H3
InChIKeyGHYSPFRFGZVJJW-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.46
Rot. Bonds7

About 3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine

3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine (PubChem CID 105159384) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
PubChem CID105159384
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCCNC(Cc1ncnn1C)C(C)Oc1cccc(Cl)c1
InChIInChI=1S/C15H21ClN4O/c1-4-17-14(9-15-18-10-19-20(15)3)11(2)21-13-7-5-6-12(16)8-13/h5-8,10-11,14,17H,4,9H2,1-3H3
InChIKeyGHYSPFRFGZVJJW-UHFFFAOYSA-N
XLogP2.46
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol
CID 105107078
3-(3-chlorophenoxy)-N-ethyl-1-phenylbutan-2-amine
CID 105084432
3-(3-chlorophenoxy)-N-ethyl-1-propoxybutan-2-amine
CID 105165268
1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997834
4-(3-chlorophenoxy)-N-ethyl-2-methylpent-1-en-3-amine
CID 105163546
4-(3-chlorophenoxy)-N-ethyl-1-thiophen-2-ylpentan-3-amine
CID 105150171
2-(3-chlorophenoxy)-N-ethyl-6-methoxy-4-methylhexan-3-amine
CID 105184925
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79441166
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79443116
2-(3-chlorophenoxy)-1-cyclopentyl-N-ethylpropan-1-amine
CID 105080697
2-(3-chlorophenoxy)-5-ethyl-N-propylheptan-3-amine
CID 105176676
N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997749

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine?
The IUPAC name of 3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine (CID 105159384) is 3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine.
What is the SMILES notation for 3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine?
The canonical SMILES for 3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine is CCNC(Cc1ncnn1C)C(C)Oc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine?
The InChIKey is GHYSPFRFGZVJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-4-17-14(9-15-18-10-19-20(15)3)11(2)21-13-7-5-6-12(16)8-13/h5-8,10-11,14,17H,4,9H2,1-3H3.
What are the key properties of 3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine?
3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine has a molecular weight of 308.81 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine is sourced from PubChem (CID 105159384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).