1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine

C13H21N — CID 166883315

IUPAC1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
SMILESCCC1=CCC(C)(N2CCCC2)C=C1
InChIInChI=1S/C13H21N/c1-3-12-6-8-13(2,9-7-12)14-10-4-5-11-14/h6-8H,3-5,9-11H2,1-2H3
InChIKeyKOQLCRKOIRUOJF-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.14
Rot. Bonds2

About 1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine

1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine (PubChem CID 166883315) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
PubChem CID166883315
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
SMILESCCC1=CCC(C)(N2CCCC2)C=C1
InChIInChI=1S/C13H21N/c1-3-12-6-8-13(2,9-7-12)14-10-4-5-11-14/h6-8H,3-5,9-11H2,1-2H3
InChIKeyKOQLCRKOIRUOJF-UHFFFAOYSA-N
XLogP3.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The IUPAC name of 1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine (CID 166883315) is 1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine.
What is the SMILES notation for 1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The canonical SMILES for 1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine is CCC1=CCC(C)(N2CCCC2)C=C1.
What is the InChIKey of 1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The InChIKey is KOQLCRKOIRUOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-3-12-6-8-13(2,9-7-12)14-10-4-5-11-14/h6-8H,3-5,9-11H2,1-2H3.
What are the key properties of 1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine has a molecular weight of 191.32 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine is sourced from PubChem (CID 166883315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).