3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine

C17H33NOS — CID 81023004

IUPAC3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H33NOS/c1-4-9-18-10-6-16(2,3)15-5-11-19-17(14-15)7-12-20-13-8-17/h15,18H,4-14H2,1-3H3
InChIKeyQWWQGTMULXEULJ-UHFFFAOYSA-N
MW299.52 g/mol
LogP4.09
Rot. Bonds6

About 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine

3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine (PubChem CID 81023004) has the molecular formula C17H33NOS and a molecular weight of 299.52 g/mol. Its IUPAC name is 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine
PubChem CID81023004
Molecular FormulaC17H33NOS
Molecular Weight299.52 g/mol
Exact Mass299.23
IUPAC Name3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H33NOS/c1-4-9-18-10-6-16(2,3)15-5-11-19-17(14-15)7-12-20-13-8-17/h15,18H,4-14H2,1-3H3
InChIKeyQWWQGTMULXEULJ-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 81014334
3-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-N-propan-2-ylbutan-1-amine
CID 81023417
2-(5-oxaspiro[3.5]nonan-8-yl)-1-(propylamino)propan-2-ol
CID 79907956
N-tert-butyl-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-methylbutan-1-amine
CID 81026781
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hex-5-en-2-ol
CID 113437950
5-amino-1-methoxy-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-ol
CID 103391340
4-methyl-4-(6-oxaspiro[4.5]decan-9-yl)-N-propylpentan-2-amine
CID 79923273
N-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]propan-1-amine
CID 79908146
2-amino-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116557096
N-octyl-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 115567507
N-[(2-methylcyclopropyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]propan-1-amine
CID 79911525
3-(5-oxaspiro[3.5]nonan-8-yl)pentan-3-amine
CID 79913092

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine?
The IUPAC name of 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine (CID 81023004) is 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine?
The canonical SMILES for 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine is CCCNCCC(C)(C)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine?
The InChIKey is QWWQGTMULXEULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NOS/c1-4-9-18-10-6-16(2,3)15-5-11-19-17(14-15)7-12-20-13-8-17/h15,18H,4-14H2,1-3H3.
What are the key properties of 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine?
3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine has a molecular weight of 299.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 81023004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).