N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine

C17H23NO3 — CID 62957513

IUPACN-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine
SMILESCCNC(c1c(CC)oc2ccccc12)C1COCCO1
InChIInChI=1S/C17H23NO3/c1-3-13-16(12-7-5-6-8-14(12)21-13)17(18-4-2)15-11-19-9-10-20-15/h5-8,15,17-18H,3-4,9-11H2,1-2H3
InChIKeyGMSGHJJEIGDBJO-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.06
Rot. Bonds5

About N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine

N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine (PubChem CID 62957513) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine
PubChem CID62957513
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC NameN-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine
SMILESCCNC(c1c(CC)oc2ccccc12)C1COCCO1
InChIInChI=1S/C17H23NO3/c1-3-13-16(12-7-5-6-8-14(12)21-13)17(18-4-2)15-11-19-9-10-20-15/h5-8,15,17-18H,3-4,9-11H2,1-2H3
InChIKeyGMSGHJJEIGDBJO-UHFFFAOYSA-N
XLogP3.06
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine?
The IUPAC name of N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine (CID 62957513) is N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine?
The canonical SMILES for N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine is CCNC(c1c(CC)oc2ccccc12)C1COCCO1.
What is the InChIKey of N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine?
The InChIKey is GMSGHJJEIGDBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-13-16(12-7-5-6-8-14(12)21-13)17(18-4-2)15-11-19-9-10-20-15/h5-8,15,17-18H,3-4,9-11H2,1-2H3.
What are the key properties of N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine?
N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine has a molecular weight of 289.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxan-2-yl-(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine is sourced from PubChem (CID 62957513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).