N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine

C17H25NO2S — CID 79899824

IUPACN-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
SMILESCNCc1ccccc1OC1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H25NO2S/c1-18-13-14-4-2-3-5-16(14)20-15-6-9-19-17(12-15)7-10-21-11-8-17/h2-5,15,18H,6-13H2,1H3
InChIKeyCEEWESYXZQYPCE-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.23
Rot. Bonds4

About N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine

N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine (PubChem CID 79899824) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
PubChem CID79899824
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
SMILESCNCc1ccccc1OC1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H25NO2S/c1-18-13-14-4-2-3-5-16(14)20-15-6-9-19-17(12-15)7-10-21-11-8-17/h2-5,15,18H,6-13H2,1H3
InChIKeyCEEWESYXZQYPCE-UHFFFAOYSA-N
XLogP3.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]ethanamine
CID 79908189
1-[5-fluoro-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-N-methylmethanamine
CID 107695140
[5-chloro-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 79899571
[5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 79899567
4-(2,5-dimethylphenoxy)-1-oxa-9-thiaspiro[5.5]undecane
CID 81005535
N-methyl-1-[3-methyl-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]methanamine
CID 115952194
2-[2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]ethanamine
CID 79908190
2-[2-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]ethanol
CID 107713039
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904501
[3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 107665408
1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine
CID 115952199
1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]propan-2-amine
CID 79908209

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine?
The IUPAC name of N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine (CID 79899824) is N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine is CNCc1ccccc1OC1CCOC2(CCSCC2)C1.
What is the InChIKey of N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine?
The InChIKey is CEEWESYXZQYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-18-13-14-4-2-3-5-16(14)20-15-6-9-19-17(12-15)7-10-21-11-8-17/h2-5,15,18H,6-13H2,1H3.
What are the key properties of N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine?
N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine has a molecular weight of 307.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine is sourced from PubChem (CID 79899824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).