3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine

C10H23NO4S — CID 81095221

IUPAC3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine
SMILESCCOC(CCNCCS(C)(=O)=O)OCC
InChIInChI=1S/C10H23NO4S/c1-4-14-10(15-5-2)6-7-11-8-9-16(3,12)13/h10-11H,4-9H2,1-3H3
InChIKeyXRZNMTSCNUBRCB-UHFFFAOYSA-N
MW253.36 g/mol
LogP0.41
Rot. Bonds10

About 3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine

3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine (PubChem CID 81095221) has the molecular formula C10H23NO4S and a molecular weight of 253.36 g/mol. Its IUPAC name is 3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine.

Molecular Properties

Compound Name3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine
PubChem CID81095221
Molecular FormulaC10H23NO4S
Molecular Weight253.36 g/mol
Exact Mass253.13
IUPAC Name3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine
SMILESCCOC(CCNCCS(C)(=O)=O)OCC
InChIInChI=1S/C10H23NO4S/c1-4-14-10(15-5-2)6-7-11-8-9-16(3,12)13/h10-11H,4-9H2,1-3H3
InChIKeyXRZNMTSCNUBRCB-UHFFFAOYSA-N
XLogP0.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine?
The IUPAC name of 3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine (CID 81095221) is 3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine.
What is the SMILES notation for 3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine?
The canonical SMILES for 3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine is CCOC(CCNCCS(C)(=O)=O)OCC.
What is the InChIKey of 3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine?
The InChIKey is XRZNMTSCNUBRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO4S/c1-4-14-10(15-5-2)6-7-11-8-9-16(3,12)13/h10-11H,4-9H2,1-3H3.
What are the key properties of 3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine?
3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine has a molecular weight of 253.36 g/mol, XLogP of 0.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine is sourced from PubChem (CID 81095221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).