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

C14H27NOS — CID 81014334

IUPAC3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCC(C)(CCN)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H27NOS/c1-13(2,4-7-15)12-3-8-16-14(11-12)5-9-17-10-6-14/h12H,3-11,15H2,1-2H3
InChIKeyNVVQZTRLFGJZLX-UHFFFAOYSA-N
MW257.44 g/mol
LogP3.05
Rot. Bonds3

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

3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (PubChem CID 81014334) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
PubChem CID81014334
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCC(C)(CCN)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H27NOS/c1-13(2,4-7-15)12-3-8-16-14(11-12)5-9-17-10-6-14/h12H,3-11,15H2,1-2H3
InChIKeyNVVQZTRLFGJZLX-UHFFFAOYSA-N
XLogP3.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine
CID 81023004
5-amino-1-methoxy-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-ol
CID 103391340
3-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-N-propan-2-ylbutan-1-amine
CID 81023417
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)hex-5-en-2-ol
CID 113437950
N-tert-butyl-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-methylbutan-1-amine
CID 81026781
1-(2-chlorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79907792
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)ethanamine
CID 79893870
2-amino-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116557096
N'-ethyl-2,2-dimethyl-N'-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propane-1,3-diamine
CID 79901501
3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine
CID 79905431
2-(1,9-dioxaspiro[5.5]undecan-4-yl)butan-2-amine
CID 79912977
2-(1-oxaspiro[5.5]undecan-4-yl)butan-2-amine
CID 79912868

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The IUPAC name of 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (CID 81014334) is 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The canonical SMILES for 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is CC(C)(CCN)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The InChIKey is NVVQZTRLFGJZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-13(2,4-7-15)12-3-8-16-14(11-12)5-9-17-10-6-14/h12H,3-11,15H2,1-2H3.
What are the key properties of 3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine has a molecular weight of 257.44 g/mol, XLogP of 3.05, 3 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)butan-1-amine is sourced from PubChem (CID 81014334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).