3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane

C15H29NO — CID 154691843

IUPAC3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane
SMILESCCC.CCCN(CC)C1=C(C)C(=O)CCC1
InChIInChI=1S/C12H21NO.C3H8/c1-4-9-13(5-2)11-7-6-8-12(14)10(11)3;1-3-2/h4-9H2,1-3H3;3H2,1-2H3
InChIKeyXQVLNEJGAVBGNJ-UHFFFAOYSA-N
MW239.40 g/mol
LogP4.16
Rot. Bonds4

About 3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane

3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane (PubChem CID 154691843) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane.

Molecular Properties

Compound Name3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane
PubChem CID154691843
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane
SMILESCCC.CCCN(CC)C1=C(C)C(=O)CCC1
InChIInChI=1S/C12H21NO.C3H8/c1-4-9-13(5-2)11-7-6-8-12(14)10(11)3;1-3-2/h4-9H2,1-3H3;3H2,1-2H3
InChIKeyXQVLNEJGAVBGNJ-UHFFFAOYSA-N
XLogP4.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane?
The IUPAC name of 3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane (CID 154691843) is 3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane.
What is the SMILES notation for 3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane?
The canonical SMILES for 3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane is CCC.CCCN(CC)C1=C(C)C(=O)CCC1.
What is the InChIKey of 3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane?
The InChIKey is XQVLNEJGAVBGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO.C3H8/c1-4-9-13(5-2)11-7-6-8-12(14)10(11)3;1-3-2/h4-9H2,1-3H3;3H2,1-2H3.
What are the key properties of 3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane?
3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane has a molecular weight of 239.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(propyl)amino]-2-methylcyclohex-2-en-1-one;propane is sourced from PubChem (CID 154691843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).