2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine

C12H25NOS — CID 80585393

IUPAC2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine
SMILESCC(C)CCOCCNCC1CCCS1
InChIInChI=1S/C12H25NOS/c1-11(2)5-7-14-8-6-13-10-12-4-3-9-15-12/h11-13H,3-10H2,1-2H3
InChIKeyOYEVEAFGBXDEDT-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.53
Rot. Bonds8

About 2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine

2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine (PubChem CID 80585393) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine
PubChem CID80585393
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine
SMILESCC(C)CCOCCNCC1CCCS1
InChIInChI=1S/C12H25NOS/c1-11(2)5-7-14-8-6-13-10-12-4-3-9-15-12/h11-13H,3-10H2,1-2H3
InChIKeyOYEVEAFGBXDEDT-UHFFFAOYSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.53
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

N-(cyclohexylmethyl)-2-(3-methylbutoxy)ethanamine
CID 61483668
2-[(2-methylpropan-2-yl)oxy]-N-(thiolan-2-ylmethyl)ethanamine
CID 112589289
1-(4-methylpentoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
CID 80585436
2-(3-methylbutoxy)-N-(piperidin-2-ylmethyl)ethanamine
CID 106633835
2-methyl-N-(thian-2-ylmethyl)propan-1-amine
CID 80593621
3-[[2-(3-methylbutoxy)ethylamino]methyl]cyclobutan-1-ol
CID 66006380
2-(3-methylbutoxy)-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 102897138
(2R)-1-(thiolan-2-ylmethylamino)propan-2-ol
CID 106932334
N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 106121063
3-fluoro-N-(thiolan-2-ylmethyl)propan-1-amine
CID 81106470
N-[2-(3-methylbutoxy)ethyl]cyclopentanamine
CID 61483822
N-[(2-ethyloxolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine
CID 114105549

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine?
The IUPAC name of 2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine (CID 80585393) is 2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine is CC(C)CCOCCNCC1CCCS1.
What is the InChIKey of 2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine?
The InChIKey is OYEVEAFGBXDEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-11(2)5-7-14-8-6-13-10-12-4-3-9-15-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine?
2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine has a molecular weight of 231.40 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 80585393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).