3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine

C13H26N2OS — CID 79897829

IUPAC3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine
SMILESCC(CCN)N(C)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H26N2OS/c1-11(3-6-14)15(2)12-4-7-16-13(9-12)5-8-17-10-13/h11-12H,3-10,14H2,1-2H3
InChIKeyYLHIRVODIFXIKO-UHFFFAOYSA-N
MW258.43 g/mol
LogP1.71
Rot. Bonds4

About 3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine

3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine (PubChem CID 79897829) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine
PubChem CID79897829
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine
SMILESCC(CCN)N(C)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H26N2OS/c1-11(3-6-14)15(2)12-4-7-16-13(9-12)5-8-17-10-13/h11-12H,3-10,14H2,1-2H3
InChIKeyYLHIRVODIFXIKO-UHFFFAOYSA-N
XLogP1.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbutane-1,3-diamine
CID 79897986
2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid
CID 79893827
2-N-methyl-2-N-(6-oxaspiro[4.5]decan-9-yl)propane-1,2-diamine
CID 104556896
1-cyclopropyl-N-methyl-N-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethane-1,2-diamine
CID 116652448
N',2,2-trimethyl-N'-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propane-1,3-diamine
CID 79900624
N'-ethyl-2,2-dimethyl-N'-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propane-1,3-diamine
CID 79902523
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900011
2-[ethyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]ethanol
CID 79919525
1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine
CID 79902820
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-2-amine
CID 81021521
3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide
CID 79906024
N'-cyclobutyl-N'-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethane-1,2-diamine
CID 102875329

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine (CID 79897829) is 3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine is CC(CCN)N(C)C1CCOC2(CCSC2)C1.
What is the InChIKey of 3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine?
The InChIKey is YLHIRVODIFXIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-11(3-6-14)15(2)12-4-7-16-13(9-12)5-8-17-10-13/h11-12H,3-10,14H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine?
3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine has a molecular weight of 258.43 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine is sourced from PubChem (CID 79897829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).