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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Related Compounds

N-ethyl-N-[2-(6-fluorocyclohexa-1,5-dien-1-yl)oxyethyl]-3-methylbutan-1-amine
CID 156370004
2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine
CID 164736921
2-(2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine
CID 166648988
1-[2-(5-Fluoro-2-methylcyclohepta-1,6-dien-1-yl)oxyethyl]pyrrolidine
CID 143167676
1-(2-Cyclohexa-1,5-dien-1-yloxyethyl)pyrrolidine
CID 17915424
1-[2-(6-Methoxycyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine
CID 17915430
2-cyclohexa-1,5-dien-1-yloxy-N,N-diethylethanamine
CID 20156375
Magnesium;carbanide;1-[2-(phenoxy)ethyl]pyrrolidine
CID 21355747
2-cyclohexa-1,5-dien-1-yloxy-N,N-dimethylethanamine
CID 22619772
1-[2-(6-Methylcyclohexa-1,3-dien-1-yl)oxyethyl]pyrrolidine
CID 69022960
1-[[5-methyl-4-[(Z)-3-methylpent-1-enyl]-3,6-dihydro-2H-pyran-6-yl]methyl]pyrrolidine
CID 129015908
(3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine
CID 129059964

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).