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

C13H17BrN4O2 — CID 114419456

IUPAC1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
SMILESCOc1cc(Cn2cc(C(C)N)nn2)c(OC)cc1Br
InChIInChI=1S/C13H17BrN4O2/c1-8(15)11-7-18(17-16-11)6-9-4-13(20-3)10(14)5-12(9)19-2/h4-5,7-8H,6,15H2,1-3H3
InChIKeyFNLTYZHCDOFOJN-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.13
Rot. Bonds5

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

1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine (PubChem CID 114419456) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
PubChem CID114419456
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
SMILESCOc1cc(Cn2cc(C(C)N)nn2)c(OC)cc1Br
InChIInChI=1S/C13H17BrN4O2/c1-8(15)11-7-18(17-16-11)6-9-4-13(20-3)10(14)5-12(9)19-2/h4-5,7-8H,6,15H2,1-3H3
InChIKeyFNLTYZHCDOFOJN-UHFFFAOYSA-N
XLogP2.13
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419411
2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 116641699
4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole
CID 81449354
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine
CID 79536589
1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol
CID 81444017
4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole
CID 81449512
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine
CID 106270777
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228693
1-[3-[[4-(1-aminoethyl)triazol-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 114419932
1-[1-[(2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 114420088
1-[1-(2-methoxyethyl)triazol-4-yl]ethanamine
CID 114420137

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine (CID 114419456) is 1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine is COc1cc(Cn2cc(C(C)N)nn2)c(OC)cc1Br.
What is the InChIKey of 1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine?
The InChIKey is FNLTYZHCDOFOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-8(15)11-7-18(17-16-11)6-9-4-13(20-3)10(14)5-12(9)19-2/h4-5,7-8H,6,15H2,1-3H3.
What are the key properties of 1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine?
1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine has a molecular weight of 341.21 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).