2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine

C13H21N — CID 22733832

IUPAC2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine
SMILESCC1=CCCC(N2C(C)CCC2C)=C1
InChIInChI=1S/C13H21N/c1-10-5-4-6-13(9-10)14-11(2)7-8-12(14)3/h5,9,11-12H,4,6-8H2,1-3H3
InChIKeyJRJRSCAXDNKDGI-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.48
Rot. Bonds1

About 2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine

2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine (PubChem CID 22733832) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine
PubChem CID22733832
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine
SMILESCC1=CCCC(N2C(C)CCC2C)=C1
InChIInChI=1S/C13H21N/c1-10-5-4-6-13(9-10)14-11(2)7-8-12(14)3/h5,9,11-12H,4,6-8H2,1-3H3
InChIKeyJRJRSCAXDNKDGI-UHFFFAOYSA-N
XLogP3.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine?
The IUPAC name of 2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine (CID 22733832) is 2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine.
What is the SMILES notation for 2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine?
The canonical SMILES for 2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine is CC1=CCCC(N2C(C)CCC2C)=C1.
What is the InChIKey of 2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine?
The InChIKey is JRJRSCAXDNKDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-10-5-4-6-13(9-10)14-11(2)7-8-12(14)3/h5,9,11-12H,4,6-8H2,1-3H3.
What are the key properties of 2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine?
2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine has a molecular weight of 191.32 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-methylcyclohexa-1,3-dien-1-yl)pyrrolidine is sourced from PubChem (CID 22733832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).