3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine

C12H19NO — CID 143529670

IUPAC3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine
SMILESCN1CCC(OCC2=CC=CCC2)C1
InChIInChI=1S/C12H19NO/c1-13-8-7-12(9-13)14-10-11-5-3-2-4-6-11/h2-3,5,12H,4,6-10H2,1H3
InChIKeyMPEVDOLTLQPDDQ-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.98
Rot. Bonds3

About 3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine

3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine (PubChem CID 143529670) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine.

Molecular Properties

Compound Name3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine
PubChem CID143529670
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine
SMILESCN1CCC(OCC2=CC=CCC2)C1
InChIInChI=1S/C12H19NO/c1-13-8-7-12(9-13)14-10-11-5-3-2-4-6-11/h2-3,5,12H,4,6-10H2,1H3
InChIKeyMPEVDOLTLQPDDQ-UHFFFAOYSA-N
XLogP1.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Cyclohexa-1,3-dien-1-ylmethoxy)-1,2-dimethylpyrrolidine
CID 67950924
(3R)-3-(3-chlorocyclohexa-2,4-dien-1-yl)oxy-1-methylpyrrolidine
CID 68393562
1-[1-(6-Methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-(methoxymethyl)pyrrolidine
CID 89688833
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
(3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine
CID 129060012
CID 141842631
CID 141842631
ethane;1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine
CID 143378619
4-[(4E)-4-ethenyl-3-methoxyhepta-4,6-dienyl]morpholine
CID 143815373
1-[2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethyl]pyrrolidine
CID 144107504
3-Cyclohexa-2,4-dien-1-yloxy-1-methylpyrrolidine
CID 144151481
Ethane;1-[2-(2-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine
CID 144722673

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine?
The IUPAC name of 3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine (CID 143529670) is 3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine.
What is the SMILES notation for 3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine?
The canonical SMILES for 3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine is CN1CCC(OCC2=CC=CCC2)C1.
What is the InChIKey of 3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine?
The InChIKey is MPEVDOLTLQPDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-13-8-7-12(9-13)14-10-11-5-3-2-4-6-11/h2-3,5,12H,4,6-10H2,1H3.
What are the key properties of 3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine?
3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine has a molecular weight of 193.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine is sourced from PubChem (CID 143529670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).