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

C16H30N2O2S — CID 106444626

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
SMILESCNC(C1CCOC2(CCOCC2)C1)C1CSCCN1C
InChIInChI=1S/C16H30N2O2S/c1-17-15(14-12-21-10-6-18(14)2)13-3-7-20-16(11-13)4-8-19-9-5-16/h13-15,17H,3-12H2,1-2H3
InChIKeyVPMBXKRXPCPEFE-UHFFFAOYSA-N
MW314.50 g/mol
LogP1.60
Rot. Bonds3

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

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine (PubChem CID 106444626) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
PubChem CID106444626
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
SMILESCNC(C1CCOC2(CCOCC2)C1)C1CSCCN1C
InChIInChI=1S/C16H30N2O2S/c1-17-15(14-12-21-10-6-18(14)2)13-3-7-20-16(11-13)4-8-19-9-5-16/h13-15,17H,3-12H2,1-2H3
InChIKeyVPMBXKRXPCPEFE-UHFFFAOYSA-N
XLogP1.60
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methylthiomorpholin-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106445285
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine
CID 80627564
1-(1,4-dithian-2-yl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79965869
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 79911771
N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 105018040
1-(2,2-dimethylcyclopropyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107004814
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 79911605
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 105012176
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N,2,3-trimethylbutan-1-amine
CID 105012068
1-(1,4-dioxan-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 115824800
2-cyclopropyl-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylpropan-1-amine
CID 105012128
[1,9-dioxaspiro[5.5]undecan-4-yl-(3-methyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259501

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine (CID 106444626) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine is CNC(C1CCOC2(CCOCC2)C1)C1CSCCN1C.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine?
The InChIKey is VPMBXKRXPCPEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-17-15(14-12-21-10-6-18(14)2)13-3-7-20-16(11-13)4-8-19-9-5-16/h13-15,17H,3-12H2,1-2H3.
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine has a molecular weight of 314.50 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine is sourced from PubChem (CID 106444626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).