1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine

C15H21ClN4O — CID 105160739

IUPAC1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
SMILESCC(C)Cn1ncnc1CC(N)COc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN4O/c1-11(2)8-20-15(18-10-19-20)7-13(17)9-21-14-5-3-12(16)4-6-14/h3-6,10-11,13H,7-9,17H2,1-2H3
InChIKeyJURBJARXQKBGAM-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.54
Rot. Bonds7

About 1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine

1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine (PubChem CID 105160739) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
PubChem CID105160739
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
SMILESCC(C)Cn1ncnc1CC(N)COc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN4O/c1-11(2)8-20-15(18-10-19-20)7-13(17)9-21-14-5-3-12(16)4-6-14/h3-6,10-11,13H,7-9,17H2,1-2H3
InChIKeyJURBJARXQKBGAM-UHFFFAOYSA-N
XLogP2.54
TPSA65.96 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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenoxy)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-amine
CID 105162518
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79441588
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 79430522
5,5-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-amine
CID 114211589
(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81353293
1-cyclohexyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 104999912
5-ethoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-amine
CID 105160833
1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999957
1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 82809313
1-(2,5-dichlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999862
1-(4-chlorophenoxy)-3-(4-ethylphenyl)propan-2-amine
CID 105101373
1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 105000135

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine?
The IUPAC name of 1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine (CID 105160739) is 1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine?
The canonical SMILES for 1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine is CC(C)Cn1ncnc1CC(N)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine?
The InChIKey is JURBJARXQKBGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-11(2)8-20-15(18-10-19-20)7-13(17)9-21-14-5-3-12(16)4-6-14/h3-6,10-11,13H,7-9,17H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine?
1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine has a molecular weight of 308.81 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine is sourced from PubChem (CID 105160739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).