1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine

C15H21BrN4 — CID 107431741

IUPAC1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
SMILESCCc1c(C(N)CC)nnn1-c1c(C)cc(C)cc1Br
InChIInChI=1S/C15H21BrN4/c1-5-12(17)14-13(6-2)20(19-18-14)15-10(4)7-9(3)8-11(15)16/h7-8,12H,5-6,17H2,1-4H3
InChIKeyIDXHTDVJALJGAX-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.62
Rot. Bonds4

About 1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine

1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine (PubChem CID 107431741) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is 1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
PubChem CID107431741
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC Name1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
SMILESCCc1c(C(N)CC)nnn1-c1c(C)cc(C)cc1Br
InChIInChI=1S/C15H21BrN4/c1-5-12(17)14-13(6-2)20(19-18-14)15-10(4)7-9(3)8-11(15)16/h7-8,12H,5-6,17H2,1-4H3
InChIKeyIDXHTDVJALJGAX-UHFFFAOYSA-N
XLogP3.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-bromo-5-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431765
1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107593569
1-(5-ethyl-1-phenyltriazol-4-yl)propan-1-amine
CID 107431554
1-[1-(4-chlorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431508
1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine
CID 107431682
1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107577515
1-[5-ethyl-1-(4-propan-2-ylphenyl)triazol-4-yl]propan-1-amine
CID 107431517
1-[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431480
1-(5-ethyl-1-naphthalen-1-yltriazol-4-yl)propan-1-amine
CID 107431509
1-[5-ethyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
CID 107431443
1-[1-(4-bromo-3-methylphenyl)-5-ethyltriazol-4-yl]-N-ethylpropan-1-amine
CID 107431611
1-[1-(2-bromo-5-methylphenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
CID 107431748

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine (CID 107431741) is 1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine is CCc1c(C(N)CC)nnn1-c1c(C)cc(C)cc1Br.
What is the InChIKey of 1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine?
The InChIKey is IDXHTDVJALJGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-5-12(17)14-13(6-2)20(19-18-14)15-10(4)7-9(3)8-11(15)16/h7-8,12H,5-6,17H2,1-4H3.
What are the key properties of 1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine?
1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine has a molecular weight of 337.27 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine is sourced from PubChem (CID 107431741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).