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

C12H19N — CID 67593323

IUPAC1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine
SMILESCC1(CN2CCCC2)C=CC=CC1
InChIInChI=1S/C12H19N/c1-12(7-3-2-4-8-12)11-13-9-5-6-10-13/h2-4,7H,5-6,8-11H2,1H3
InChIKeyAXQZVFWATRITEO-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.60
Rot. Bonds2

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

1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine (PubChem CID 67593323) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine
PubChem CID67593323
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine
SMILESCC1(CN2CCCC2)C=CC=CC1
InChIInChI=1S/C12H19N/c1-12(7-3-2-4-8-12)11-13-9-5-6-10-13/h2-4,7H,5-6,8-11H2,1H3
InChIKeyAXQZVFWATRITEO-UHFFFAOYSA-N
XLogP2.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine?
The IUPAC name of 1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine (CID 67593323) is 1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine?
The canonical SMILES for 1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine is CC1(CN2CCCC2)C=CC=CC1.
What is the InChIKey of 1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine?
The InChIKey is AXQZVFWATRITEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-12(7-3-2-4-8-12)11-13-9-5-6-10-13/h2-4,7H,5-6,8-11H2,1H3.
What are the key properties of 1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine?
1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine has a molecular weight of 177.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine is sourced from PubChem (CID 67593323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).