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

C17H22N4O2 — CID 167821047

IUPAC2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCC1Cc2cc(NCc3cn(C4CCOCC4)nn3)ccc2O1
InChIInChI=1S/C17H22N4O2/c1-12-8-13-9-14(2-3-17(13)23-12)18-10-15-11-21(20-19-15)16-4-6-22-7-5-16/h2-3,9,11-12,16,18H,4-8,10H2,1H3
InChIKeyRBCBQKIFUQTDIK-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.57
Rot. Bonds4

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

2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 167821047) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine
PubChem CID167821047
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCC1Cc2cc(NCc3cn(C4CCOCC4)nn3)ccc2O1
InChIInChI=1S/C17H22N4O2/c1-12-8-13-9-14(2-3-17(13)23-12)18-10-15-11-21(20-19-15)16-4-6-22-7-5-16/h2-3,9,11-12,16,18H,4-8,10H2,1H3
InChIKeyRBCBQKIFUQTDIK-UHFFFAOYSA-N
XLogP2.57
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of 2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine (CID 167821047) is 2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for 2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for 2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine is CC1Cc2cc(NCc3cn(C4CCOCC4)nn3)ccc2O1.
What is the InChIKey of 2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is RBCBQKIFUQTDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-8-13-9-14(2-3-17(13)23-12)18-10-15-11-21(20-19-15)16-4-6-22-7-5-16/h2-3,9,11-12,16,18H,4-8,10H2,1H3.
What are the key properties of 2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine?
2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 314.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 167821047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).