1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine

C13H17BrN4 — CID 107048451

IUPAC1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
SMILESCCNC(Cc1cn(C)nn1)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN4/c1-3-15-13(8-12-9-18(2)17-16-12)10-4-6-11(14)7-5-10/h4-7,9,13,15H,3,8H2,1-2H3
InChIKeyVFOQKMYUVMYDCZ-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.47
Rot. Bonds5

About 1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine

1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine (PubChem CID 107048451) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
PubChem CID107048451
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
SMILESCCNC(Cc1cn(C)nn1)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN4/c1-3-15-13(8-12-9-18(2)17-16-12)10-4-6-11(14)7-5-10/h4-7,9,13,15H,3,8H2,1-2H3
InChIKeyVFOQKMYUVMYDCZ-UHFFFAOYSA-N
XLogP2.47
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107050517
N-ethyl-2-(1-methyltriazol-4-yl)-1-naphthalen-2-ylethanamine
CID 107048978
N-ethyl-1-(5-methylfuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107063898
N-ethyl-2-(1-methyltriazol-4-yl)-1-(3-propan-2-yloxyphenyl)ethanamine
CID 107064481
N-ethyl-1-(4-methylthiadiazol-5-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107063909
1-(3-chlorothiophen-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107064046
1-(2-ethoxyphenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107050660
N-methyl-2-(1-methyltriazol-4-yl)-1-phenylethanamine
CID 107048557
N-ethyl-1-(3-fluoro-2-pyridinyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107050554
N-ethyl-1-(2-methoxy-4-methylphenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107051522
N-[1-(2,3-dihydro-1H-inden-5-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107064185
[1-(4-methoxyphenyl)-2-(1-methyltriazol-4-yl)ethyl]hydrazine
CID 107065873

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine?
The IUPAC name of 1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine (CID 107048451) is 1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine.
What is the SMILES notation for 1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine?
The canonical SMILES for 1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine is CCNC(Cc1cn(C)nn1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine?
The InChIKey is VFOQKMYUVMYDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-3-15-13(8-12-9-18(2)17-16-12)10-4-6-11(14)7-5-10/h4-7,9,13,15H,3,8H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine?
1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine has a molecular weight of 309.21 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine is sourced from PubChem (CID 107048451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).