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

C12H25NO4S — CID 106513636

IUPAC3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine
SMILESCCOCCCNCCS(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H25NO4S/c1-2-16-8-4-6-13-7-10-18(14,15)11-12-5-3-9-17-12/h12-13H,2-11H2,1H3
InChIKeyBJKXBOMQXUAZNB-UHFFFAOYSA-N
MW279.40 g/mol
LogP0.60
Rot. Bonds10

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

3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine (PubChem CID 106513636) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine
PubChem CID106513636
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Name3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine
SMILESCCOCCCNCCS(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H25NO4S/c1-2-16-8-4-6-13-7-10-18(14,15)11-12-5-3-9-17-12/h12-13H,2-11H2,1H3
InChIKeyBJKXBOMQXUAZNB-UHFFFAOYSA-N
XLogP0.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]ethanamine
CID 106513585
N-(2-methoxyethyl)-4-(oxolan-2-ylmethylsulfonyl)butan-1-amine
CID 106513565
3-ethoxy-N-(oxolan-2-ylmethyl)propan-1-amine
CID 43180080
N-[2-(cyclopentylmethylsulfonyl)ethyl]-4-ethoxybutan-1-amine
CID 106513528
N-(cyclohexylmethyl)-2-(oxolan-2-ylmethylsulfonyl)ethanamine
CID 106513646
3-ethoxy-N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]propan-1-amine
CID 106495895
3-ethoxy-N-(oxan-2-ylmethyl)propan-1-amine
CID 43403648
1-(3-ethoxypropylamino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60634131
4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine
CID 106513606
3-ethoxy-N-[2-(2-methoxyethylsulfonyl)ethyl]propan-1-amine
CID 106513266
N-(3-ethoxypropyl)-2-(oxolan-2-ylmethoxy)propan-1-amine
CID 55088682
N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]cycloheptanamine
CID 106513640

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine?
The IUPAC name of 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine (CID 106513636) is 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine?
The canonical SMILES for 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine is CCOCCCNCCS(=O)(=O)CC1CCCO1.
What is the InChIKey of 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine?
The InChIKey is BJKXBOMQXUAZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-2-16-8-4-6-13-7-10-18(14,15)11-12-5-3-9-17-12/h12-13H,2-11H2,1H3.
What are the key properties of 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine?
3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine has a molecular weight of 279.40 g/mol, XLogP of 0.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]propan-1-amine is sourced from PubChem (CID 106513636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).