3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine

C22H45NO — CID 88520744

IUPAC3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine
SMILESCCCCCCCCC1OC1CCCCCCCC(N)(CC)CC
InChIInChI=1S/C22H45NO/c1-4-7-8-9-11-14-17-20-21(24-20)18-15-12-10-13-16-19-22(23,5-2)6-3/h20-21H,4-19,23H2,1-3H3
InChIKeyJMUPSWBCTAMCNY-UHFFFAOYSA-N
MW339.61 g/mol
LogP6.75
Rot. Bonds17

About 3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine

3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine (PubChem CID 88520744) has the molecular formula C22H45NO and a molecular weight of 339.61 g/mol. Its IUPAC name is 3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine.

Molecular Properties

Compound Name3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine
PubChem CID88520744
Molecular FormulaC22H45NO
Molecular Weight339.61 g/mol
Exact Mass339.35
IUPAC Name3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine
SMILESCCCCCCCCC1OC1CCCCCCCC(N)(CC)CC
InChIInChI=1S/C22H45NO/c1-4-7-8-9-11-14-17-20-21(24-20)18-15-12-10-13-16-19-22(23,5-2)6-3/h20-21H,4-19,23H2,1-3H3
InChIKeyJMUPSWBCTAMCNY-UHFFFAOYSA-N
XLogP6.75
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.61
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine?
The IUPAC name of 3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine (CID 88520744) is 3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine.
What is the SMILES notation for 3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine?
The canonical SMILES for 3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine is CCCCCCCCC1OC1CCCCCCCC(N)(CC)CC.
What is the InChIKey of 3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine?
The InChIKey is JMUPSWBCTAMCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO/c1-4-7-8-9-11-14-17-20-21(24-20)18-15-12-10-13-16-19-22(23,5-2)6-3/h20-21H,4-19,23H2,1-3H3.
What are the key properties of 3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine?
3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine has a molecular weight of 339.61 g/mol, XLogP of 6.75, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-10-(3-octyloxiran-2-yl)decan-3-amine is sourced from PubChem (CID 88520744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).