1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine

C13H17BrN4 — CID 107064056

IUPAC1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine
SMILESCNC(Cc1cn(C)nn1)c1cc(C)ccc1Br
InChIInChI=1S/C13H17BrN4/c1-9-4-5-12(14)11(6-9)13(15-2)7-10-8-18(3)17-16-10/h4-6,8,13,15H,7H2,1-3H3
InChIKeyUTMMMQSJGABBQY-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.39
Rot. Bonds4

About 1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine

1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine (PubChem CID 107064056) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine
PubChem CID107064056
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine
SMILESCNC(Cc1cn(C)nn1)c1cc(C)ccc1Br
InChIInChI=1S/C13H17BrN4/c1-9-4-5-12(14)11(6-9)13(15-2)7-10-8-18(3)17-16-10/h4-6,8,13,15H,7H2,1-3H3
InChIKeyUTMMMQSJGABBQY-UHFFFAOYSA-N
XLogP2.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorophenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107063841
N-methyl-2-(1-methyltriazol-4-yl)-1-phenylethanamine
CID 107048557
1-(2-bromo-5-methylphenyl)-2-(4-bromophenyl)-N-methylethanamine
CID 81112448
N-ethyl-1-(2-methoxy-4-methylphenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107051522
1-(2,3-dichlorophenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107064418
1-(2,3-difluorophenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107064230
1-(2-bromo-5-methylphenyl)-N-methyl-2-(1,3-thiazol-2-yl)ethanamine
CID 105014961
1-(2-bromo-5-methylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
CID 105002601
N-[1-(2-chloro-4-methylphenyl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107064044
1-(2-bromo-5-methylphenyl)-2-(1H-imidazol-2-yl)-N-methylethanamine
CID 81110287
1-(2-bromo-5-methylphenyl)-N-methyl-2-thiophen-2-ylethanamine
CID 81112647
2-(2-bromo-4-fluorophenyl)-1-(2-bromo-5-methylphenyl)-N-methylethanamine
CID 115843072

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine (CID 107064056) is 1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine is CNC(Cc1cn(C)nn1)c1cc(C)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine?
The InChIKey is UTMMMQSJGABBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-9-4-5-12(14)11(6-9)13(15-2)7-10-8-18(3)17-16-10/h4-6,8,13,15H,7H2,1-3H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine?
1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine has a molecular weight of 309.21 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-N-methyl-2-(1-methyltriazol-4-yl)ethanamine is sourced from PubChem (CID 107064056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).