1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine

C13H21NO — CID 91569958

IUPAC1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine
SMILESC1=CCCC(OCCCN2CCCC2)=C1
InChIInChI=1S/C13H21NO/c1-2-7-13(8-3-1)15-12-6-11-14-9-4-5-10-14/h1-2,7H,3-6,8-12H2
InChIKeyCPMBKLMJZLOGIJ-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.72
Rot. Bonds5

About 1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine

1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine (PubChem CID 91569958) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine.

Molecular Properties

Compound Name1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine
PubChem CID91569958
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine
SMILESC1=CCCC(OCCCN2CCCC2)=C1
InChIInChI=1S/C13H21NO/c1-2-7-13(8-3-1)15-12-6-11-14-9-4-5-10-14/h1-2,7H,3-6,8-12H2
InChIKeyCPMBKLMJZLOGIJ-UHFFFAOYSA-N
XLogP2.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-Cyclohexa-1,5-dien-1-yloxy-2-fluoropropyl)pyrrolidine
CID 173717892
1-[2-(6-Methylcyclohexa-1,3-dien-1-yl)oxyethyl]pyrrolidine
CID 69022960
(3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine
CID 70790912
1-[3-[(E)-pent-2-en-2-yl]oxypropyl]pyrrolidine
CID 129289046
1-(3-Cyclohexa-1,3-dien-1-yloxypropyl)piperidine
CID 141109596
1-(3-Cyclohexa-1,5-dien-1-yloxypropyl)pyrrolidine
CID 142138065
3-cyclohexa-1,3-dien-1-yloxy-N,N-dimethylbutan-1-amine
CID 143444022
3-cyclohexa-1,3-dien-1-yloxy-N,N-dimethylpropan-1-amine
CID 155381623
1-(4-Cyclohexa-1,5-dien-1-yloxybutyl)pyrrolidine
CID 173253992
1-(2-Cyclohexa-1,3,4-trien-1-yloxyethyl)pyrrolidine
CID 125460455

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine?
The IUPAC name of 1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine (CID 91569958) is 1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine.
What is the SMILES notation for 1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine?
The canonical SMILES for 1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine is C1=CCCC(OCCCN2CCCC2)=C1.
What is the InChIKey of 1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine?
The InChIKey is CPMBKLMJZLOGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-2-7-13(8-3-1)15-12-6-11-14-9-4-5-10-14/h1-2,7H,3-6,8-12H2.
What are the key properties of 1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine?
1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine has a molecular weight of 207.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexa-1,3-dien-1-yloxypropyl)pyrrolidine is sourced from PubChem (CID 91569958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).