1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine

C16H25NO2S — CID 105012049

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
SMILESCNC(c1ccc(C)s1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H25NO2S/c1-12-3-4-14(20-12)15(17-2)13-5-8-19-16(11-13)6-9-18-10-7-16/h3-4,13,15,17H,5-11H2,1-2H3
InChIKeyOXQASADRDFXMPZ-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.29
Rot. Bonds3

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine (PubChem CID 105012049) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
PubChem CID105012049
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
SMILESCNC(c1ccc(C)s1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H25NO2S/c1-12-3-4-14(20-12)15(17-2)13-5-8-19-16(11-13)6-9-18-10-7-16/h3-4,13,15,17H,5-11H2,1-2H3
InChIKeyOXQASADRDFXMPZ-UHFFFAOYSA-N
XLogP3.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(5-methylthiophen-2-yl)-1-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016176
[2,6-dioxaspiro[4.5]decan-9-yl-(5-methylthiophen-2-yl)methyl]hydrazine
CID 105325556
[(5-methylthiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105325423
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
CID 104790003
1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
CID 105012018
1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
CID 102804139
1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
CID 105167581
1-(5-bromothiophen-2-yl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914771
[(4,5-dimethylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105323230
1-(2,6-dimethyl-3-pyridinyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105170298
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105016956
1-(3-bromo-2-methylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105017007

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine (CID 105012049) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine is CNC(c1ccc(C)s1)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine?
The InChIKey is OXQASADRDFXMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12-3-4-14(20-12)15(17-2)13-5-8-19-16(11-13)6-9-18-10-7-16/h3-4,13,15,17H,5-11H2,1-2H3.
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine has a molecular weight of 295.45 g/mol, XLogP of 3.29, 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-(5-methylthiophen-2-yl)methanamine is sourced from PubChem (CID 105012049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).