1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine

C13H13BrN4O — CID 107064475

IUPAC1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine
SMILESCn1cc(CC(N)c2cc3cccc(Br)c3o2)nn1
InChIInChI=1S/C13H13BrN4O/c1-18-7-9(16-17-18)6-11(15)12-5-8-3-2-4-10(14)13(8)19-12/h2-5,7,11H,6,15H2,1H3
InChIKeyFVFWMICMBNPMFB-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.57
Rot. Bonds3

About 1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine

1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine (PubChem CID 107064475) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine
PubChem CID107064475
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine
SMILESCn1cc(CC(N)c2cc3cccc(Br)c3o2)nn1
InChIInChI=1S/C13H13BrN4O/c1-18-7-9(16-17-18)6-11(15)12-5-8-3-2-4-10(14)13(8)19-12/h2-5,7,11H,6,15H2,1H3
InChIKeyFVFWMICMBNPMFB-UHFFFAOYSA-N
XLogP2.57
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-bromo-1-benzofuran-2-yl)-2-methoxyethanamine
CID 105165713
1-(2-bromo-4-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107063908
1-(3-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107063974
1-(2-bromofuran-3-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107064617
1-(5-bromothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107049288
1-(7-bromo-1-benzofuran-2-yl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105175123
1-(2-fluoro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107064355
(7-bromo-1-benzofuran-2-yl)-(5-bromo-3-methyltriazol-4-yl)methanol
CID 106465645
1-(7-bromo-1-benzofuran-2-yl)-3-phenylpropan-1-amine
CID 105094359
1-(4-methoxyphenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107048287
1-(2-bromo-6-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107048204
1-(2-chloro-6-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107063926

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine?
The IUPAC name of 1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine (CID 107064475) is 1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine.
What is the SMILES notation for 1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine?
The canonical SMILES for 1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine is Cn1cc(CC(N)c2cc3cccc(Br)c3o2)nn1.
What is the InChIKey of 1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine?
The InChIKey is FVFWMICMBNPMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c1-18-7-9(16-17-18)6-11(15)12-5-8-3-2-4-10(14)13(8)19-12/h2-5,7,11H,6,15H2,1H3.
What are the key properties of 1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine?
1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine has a molecular weight of 321.18 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanamine is sourced from PubChem (CID 107064475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).