1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine

C13H15BrN4O — CID 79542446

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine
SMILESCCc1c(N)nnn1CC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C13H15BrN4O/c1-2-11-13(15)16-17-18(11)7-10-6-8-5-9(14)3-4-12(8)19-10/h3-5,10H,2,6-7,15H2,1H3
InChIKeyCDBPCFHYBMJRMV-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.19
Rot. Bonds3

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine

1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine (PubChem CID 79542446) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine
PubChem CID79542446
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine
SMILESCCc1c(N)nnn1CC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C13H15BrN4O/c1-2-11-13(15)16-17-18(11)7-10-6-8-5-9(14)3-4-12(8)19-10/h3-5,10H,2,6-7,15H2,1H3
InChIKeyCDBPCFHYBMJRMV-UHFFFAOYSA-N
XLogP2.19
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
CID 114419769
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol
CID 66361064
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol
CID 106672365
4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539127
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 66393927
ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate
CID 79309080
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-methylpyrrolidin-3-amine
CID 115300607
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-ethoxymethanamine
CID 66392429
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 106899706
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidine-3-carboxylic acid
CID 66360634
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazol-4-amine
CID 79542830

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine (CID 79542446) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine is CCc1c(N)nnn1CC1Cc2cc(Br)ccc2O1.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine?
The InChIKey is CDBPCFHYBMJRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-2-11-13(15)16-17-18(11)7-10-6-8-5-9(14)3-4-12(8)19-10/h3-5,10H,2,6-7,15H2,1H3.
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine?
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine has a molecular weight of 323.19 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-ethyltriazol-4-amine is sourced from PubChem (CID 79542446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).