1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine

C16H23BrN4 — CID 105003000

IUPAC1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(NCC)c1cc(Br)ccc1C
InChIInChI=1S/C16H23BrN4/c1-4-8-21-16(19-11-20-21)10-15(18-5-2)14-9-13(17)7-6-12(14)3/h6-7,9,11,15,18H,4-5,8,10H2,1-3H3
InChIKeyGZZMUIOYTVMEFT-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.65
Rot. Bonds7

About 1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine

1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 105003000) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID105003000
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC Name1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(NCC)c1cc(Br)ccc1C
InChIInChI=1S/C16H23BrN4/c1-4-8-21-16(19-11-20-21)10-15(18-5-2)14-9-13(17)7-6-12(14)3/h6-7,9,11,15,18H,4-5,8,10H2,1-3H3
InChIKeyGZZMUIOYTVMEFT-UHFFFAOYSA-N
XLogP3.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002922
1-(2,5-dibromophenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003171
1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003241
N-[1-(4-bromo-2-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002017
1-(5-bromo-2-methylphenyl)-N-ethyl-2-(1-ethylimidazol-2-yl)ethanamine
CID 105009162
1-(4-bromo-2-fluorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 114906400
1-(4-bromo-2-chlorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002924
1-(2,4-dibromophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107946144
[1-(3-bromo-4-methylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105319130
1-(4-bromo-2-methylphenyl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine
CID 105012207
1-(5-bromo-2-methylphenyl)-2-(2,6-dimethylphenyl)-N-ethylethanamine
CID 105024448
(1R)-1-[5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013815

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (CID 105003000) is 1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is CCCn1ncnc1CC(NCC)c1cc(Br)ccc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is GZZMUIOYTVMEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-4-8-21-16(19-11-20-21)10-15(18-5-2)14-9-13(17)7-6-12(14)3/h6-7,9,11,15,18H,4-5,8,10H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 351.29 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 105003000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).