3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine

C12H19NO — CID 166104879

IUPAC3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine
SMILESCC1=C(OCC2CCNC2)C=CCC1
InChIInChI=1S/C12H19NO/c1-10-4-2-3-5-12(10)14-9-11-6-7-13-8-11/h3,5,11,13H,2,4,6-9H2,1H3
InChIKeyUWVKWCQUPCLWRO-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.24
Rot. Bonds3

About 3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine

3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine (PubChem CID 166104879) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine.

Molecular Properties

Compound Name3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine
PubChem CID166104879
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine
SMILESCC1=C(OCC2CCNC2)C=CCC1
InChIInChI=1S/C12H19NO/c1-10-4-2-3-5-12(10)14-9-11-6-7-13-8-11/h3,5,11,13H,2,4,6-9H2,1H3
InChIKeyUWVKWCQUPCLWRO-UHFFFAOYSA-N
XLogP2.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine?
The IUPAC name of 3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine (CID 166104879) is 3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine.
What is the SMILES notation for 3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine?
The canonical SMILES for 3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine is CC1=C(OCC2CCNC2)C=CCC1.
What is the InChIKey of 3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine?
The InChIKey is UWVKWCQUPCLWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-10-4-2-3-5-12(10)14-9-11-6-7-13-8-11/h3,5,11,13H,2,4,6-9H2,1H3.
What are the key properties of 3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine?
3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine has a molecular weight of 193.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine is sourced from PubChem (CID 166104879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).