1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine

C13H21NO — CID 142818528

IUPAC1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine
SMILESCC1C=CC(OCCN2CCCC2)=CC1
InChIInChI=1S/C13H21NO/c1-12-4-6-13(7-5-12)15-11-10-14-8-2-3-9-14/h4,6-7,12H,2-3,5,8-11H2,1H3
InChIKeyBYMLADOGJVODMM-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.58
Rot. Bonds4

About 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine

1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine (PubChem CID 142818528) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine
PubChem CID142818528
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine
SMILESCC1C=CC(OCCN2CCCC2)=CC1
InChIInChI=1S/C13H21NO/c1-12-4-6-13(7-5-12)15-11-10-14-8-2-3-9-14/h4,6-7,12H,2-3,5,8-11H2,1H3
InChIKeyBYMLADOGJVODMM-UHFFFAOYSA-N
XLogP2.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine?
The IUPAC name of 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine (CID 142818528) is 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine?
The canonical SMILES for 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine is CC1C=CC(OCCN2CCCC2)=CC1.
What is the InChIKey of 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine?
The InChIKey is BYMLADOGJVODMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-12-4-6-13(7-5-12)15-11-10-14-8-2-3-9-14/h4,6-7,12H,2-3,5,8-11H2,1H3.
What are the key properties of 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine?
1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine has a molecular weight of 207.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine is sourced from PubChem (CID 142818528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).