2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine

C13H17BrN4O2 — CID 116641699

IUPAC2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
SMILESCOc1cc(Cn2cc(CCN)nn2)c(OC)cc1Br
InChIInChI=1S/C13H17BrN4O2/c1-19-12-6-11(14)13(20-2)5-9(12)7-18-8-10(3-4-15)16-17-18/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyDXRVNPOSBUYICO-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.61
Rot. Bonds6

About 2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine

2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine (PubChem CID 116641699) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
PubChem CID116641699
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
SMILESCOc1cc(Cn2cc(CCN)nn2)c(OC)cc1Br
InChIInChI=1S/C13H17BrN4O2/c1-19-12-6-11(14)13(20-2)5-9(12)7-18-8-10(3-4-15)16-17-18/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyDXRVNPOSBUYICO-UHFFFAOYSA-N
XLogP1.61
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419456
4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539349
2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]triazol-4-yl]ethanol
CID 62400404
[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 55029615
[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569
4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole
CID 62396004
2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62401870
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66191814
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine
CID 43249544
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine
CID 79536589
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66191907
2-[1-[[2-(difluoromethoxy)phenyl]methyl]triazol-4-yl]ethanamine
CID 116642290

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine (CID 116641699) is 2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine is COc1cc(Cn2cc(CCN)nn2)c(OC)cc1Br.
What is the InChIKey of 2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine?
The InChIKey is DXRVNPOSBUYICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-19-12-6-11(14)13(20-2)5-9(12)7-18-8-10(3-4-15)16-17-18/h5-6,8H,3-4,7,15H2,1-2H3.
What are the key properties of 2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine?
2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine has a molecular weight of 341.21 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 116641699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).