1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine

C14H21N — CID 91491975

IUPAC1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine
SMILESCCC1=CC=CC(N2CCC(C)C2)=CC1
InChIInChI=1S/C14H21N/c1-3-13-5-4-6-14(8-7-13)15-10-9-12(2)11-15/h4-6,8,12H,3,7,9-11H2,1-2H3
InChIKeyMTKQBSUNTFALNV-UHFFFAOYSA-N
MW203.33 g/mol
LogP3.51
Rot. Bonds2

About 1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine

1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine (PubChem CID 91491975) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine.

Molecular Properties

Compound Name1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine
PubChem CID91491975
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine
SMILESCCC1=CC=CC(N2CCC(C)C2)=CC1
InChIInChI=1S/C14H21N/c1-3-13-5-4-6-14(8-7-13)15-10-9-12(2)11-15/h4-6,8,12H,3,7,9-11H2,1-2H3
InChIKeyMTKQBSUNTFALNV-UHFFFAOYSA-N
XLogP3.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine?
The IUPAC name of 1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine (CID 91491975) is 1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine.
What is the SMILES notation for 1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine?
The canonical SMILES for 1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine is CCC1=CC=CC(N2CCC(C)C2)=CC1.
What is the InChIKey of 1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine?
The InChIKey is MTKQBSUNTFALNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-3-13-5-4-6-14(8-7-13)15-10-9-12(2)11-15/h4-6,8,12H,3,7,9-11H2,1-2H3.
What are the key properties of 1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine?
1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine has a molecular weight of 203.33 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohepta-1,4,6-trien-1-yl)-3-methylpyrrolidine is sourced from PubChem (CID 91491975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).