N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine

C13H16N4O — CID 113425125

IUPACN-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)CCO2)c1cn[nH]n1
InChIInChI=1S/C13H16N4O/c1-2-14-13(11-8-15-17-16-11)10-3-4-12-9(7-10)5-6-18-12/h3-4,7-8,13-14H,2,5-6H2,1H3,(H,15,16,17)
InChIKeyIMBFCPITRROYGC-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.44
Rot. Bonds4

About N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine

N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine (PubChem CID 113425125) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine
PubChem CID113425125
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC NameN-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)CCO2)c1cn[nH]n1
InChIInChI=1S/C13H16N4O/c1-2-14-13(11-8-15-17-16-11)10-3-4-12-9(7-10)5-6-18-12/h3-4,7-8,13-14H,2,5-6H2,1H3,(H,15,16,17)
InChIKeyIMBFCPITRROYGC-UHFFFAOYSA-N
XLogP1.44
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,3-dihydro-1-benzofuran-5-yl(pyrimidin-4-yl)methyl]ethanamine
CID 104542545
N-[2,3-dihydro-1-benzofuran-5-yl(phenyl)methyl]ethanamine
CID 43489842
N-[(S)-2,3-dihydro-1-benzofuran-5-yl(pyridin-3-yl)methyl]ethanamine
CID 51695445
N-[2,3-dihydro-1-benzofuran-5-yl-(5-methylfuran-2-yl)methyl]ethanamine
CID 43489820
N-[2,3-dihydro-1-benzofuran-5-yl-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 115858500
N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 103216192
N-[2,3-dihydro-1-benzofuran-5-yl-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 63209957
N-[(5-bromofuran-2-yl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 43489829
N-[2,3-dihydro-1-benzofuran-5-yl(1,3-thiazol-2-yl)methyl]ethanamine
CID 61330790
N-[2,3-dihydro-1-benzofuran-5-yl-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 105180121
N-[2,3-dihydro-1-benzofuran-5-yl-(2,3-dimethylphenyl)methyl]ethanamine
CID 43489895
N-[2,3-dihydro-1-benzofuran-5-yl(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105180181

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine (CID 113425125) is N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)CCO2)c1cn[nH]n1.
What is the InChIKey of N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine?
The InChIKey is IMBFCPITRROYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-14-13(11-8-15-17-16-11)10-3-4-12-9(7-10)5-6-18-12/h3-4,7-8,13-14H,2,5-6H2,1H3,(H,15,16,17).
What are the key properties of N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine?
N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine has a molecular weight of 244.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 113425125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).