1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine

C11H17NO3 — CID 62804530

IUPAC1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine
SMILESCCc1ccc(C(N)C2COCCO2)o1
InChIInChI=1S/C11H17NO3/c1-2-8-3-4-9(15-8)11(12)10-7-13-5-6-14-10/h3-4,10-11H,2,5-7,12H2,1H3
InChIKeyVVXBIBZNTCPOJN-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.26
Rot. Bonds3

About 1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine

1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine (PubChem CID 62804530) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine.

Molecular Properties

Compound Name1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine
PubChem CID62804530
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine
SMILESCCc1ccc(C(N)C2COCCO2)o1
InChIInChI=1S/C11H17NO3/c1-2-8-3-4-9(15-8)11(12)10-7-13-5-6-14-10/h3-4,10-11H,2,5-7,12H2,1H3
InChIKeyVVXBIBZNTCPOJN-UHFFFAOYSA-N
XLogP1.26
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine?
The IUPAC name of 1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine (CID 62804530) is 1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine.
What is the SMILES notation for 1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine?
The canonical SMILES for 1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine is CCc1ccc(C(N)C2COCCO2)o1.
What is the InChIKey of 1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine?
The InChIKey is VVXBIBZNTCPOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-8-3-4-9(15-8)11(12)10-7-13-5-6-14-10/h3-4,10-11H,2,5-7,12H2,1H3.
What are the key properties of 1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine?
1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine has a molecular weight of 211.26 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl-(5-ethylfuran-2-yl)methanamine is sourced from PubChem (CID 62804530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).