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1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine

C16H25NO3 — CID 104790003

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
SMILESCNC(c1ccoc1C)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H25NO3/c1-12-14(4-7-19-12)15(17-2)13-3-8-20-16(11-13)5-9-18-10-6-16/h4,7,13,15,17H,3,5-6,8-11H2,1-2H3
InChIKeyYOQAEQMGRQHANW-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.82
Rot. Bonds3

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine (PubChem CID 104790003) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
PubChem CID104790003
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
SMILESCNC(c1ccoc1C)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H25NO3/c1-12-14(4-7-19-12)15(17-2)13-3-8-20-16(11-13)5-9-18-10-6-16/h4,7,13,15,17H,3,5-6,8-11H2,1-2H3
InChIKeyYOQAEQMGRQHANW-UHFFFAOYSA-N
XLogP2.82
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine (CID 104790003) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine is CNC(c1ccoc1C)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine?
The InChIKey is YOQAEQMGRQHANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12-14(4-7-19-12)15(17-2)13-3-8-20-16(11-13)5-9-18-10-6-16/h4,7,13,15,17H,3,5-6,8-11H2,1-2H3.
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine has a molecular weight of 279.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine is sourced from PubChem (CID 104790003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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