3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine

C12H25NO2S — CID 106495895

IUPAC3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine
SMILESCCOCCCNCCSCC1CCCO1
InChIInChI=1S/C12H25NO2S/c1-2-14-8-4-6-13-7-10-16-11-12-5-3-9-15-12/h12-13H,2-11H2,1H3
InChIKeyCUNNWFVKEZVWLN-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.91
Rot. Bonds10

About 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine

3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine (PubChem CID 106495895) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine
PubChem CID106495895
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine
SMILESCCOCCCNCCSCC1CCCO1
InChIInChI=1S/C12H25NO2S/c1-2-14-8-4-6-13-7-10-16-11-12-5-3-9-15-12/h12-13H,2-11H2,1H3
InChIKeyCUNNWFVKEZVWLN-UHFFFAOYSA-N
XLogP1.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-(oxolan-2-ylmethyl)propan-1-amine
CID 43180080
3-ethoxy-N-(oxan-2-ylmethyl)propan-1-amine
CID 43403648
3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine
CID 106513636
N-(3-ethoxypropyl)-2-(oxolan-2-ylmethoxy)propan-1-amine
CID 55088682
N-(2-cyclopentylsulfanylethyl)-3-ethoxypropan-1-amine
CID 63115842
1-(3-ethoxypropylamino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60634131
3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine
CID 106495335
N-(oxolan-3-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106495892
N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]pentan-2-amine
CID 106495839
2-(oxolan-2-yl)-N-(2-propoxyethyl)ethanamine
CID 106451738
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
2-[2-(4-propoxyphenoxy)ethylsulfanylmethyl]oxolane
CID 112815270

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine (CID 106495895) is 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine is CCOCCCNCCSCC1CCCO1.
What is the InChIKey of 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine?
The InChIKey is CUNNWFVKEZVWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-2-14-8-4-6-13-7-10-16-11-12-5-3-9-15-12/h12-13H,2-11H2,1H3.
What are the key properties of 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine?
3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine has a molecular weight of 247.40 g/mol, XLogP of 1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 106495895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).