3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole

C17H27N — CID 170215521

IUPAC3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole
SMILESCCC1=NCC(CC2=CC=CCC2)(CC(C)C)C1
InChIInChI=1S/C17H27N/c1-4-16-12-17(13-18-16,10-14(2)3)11-15-8-6-5-7-9-15/h5-6,8,14H,4,7,9-13H2,1-3H3
InChIKeyFUIUFRJWVGZISN-UHFFFAOYSA-N
MW245.41 g/mol
LogP4.94
Rot. Bonds5

About 3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole

3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole (PubChem CID 170215521) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole
PubChem CID170215521
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole
SMILESCCC1=NCC(CC2=CC=CCC2)(CC(C)C)C1
InChIInChI=1S/C17H27N/c1-4-16-12-17(13-18-16,10-14(2)3)11-15-8-6-5-7-9-15/h5-6,8,14H,4,7,9-13H2,1-3H3
InChIKeyFUIUFRJWVGZISN-UHFFFAOYSA-N
XLogP4.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole?
The IUPAC name of 3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole (CID 170215521) is 3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole.
What is the SMILES notation for 3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole?
The canonical SMILES for 3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole is CCC1=NCC(CC2=CC=CCC2)(CC(C)C)C1.
What is the InChIKey of 3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole?
The InChIKey is FUIUFRJWVGZISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-4-16-12-17(13-18-16,10-14(2)3)11-15-8-6-5-7-9-15/h5-6,8,14H,4,7,9-13H2,1-3H3.
What are the key properties of 3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole?
3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole has a molecular weight of 245.41 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,3-dien-1-ylmethyl)-5-ethyl-3-(2-methylpropyl)-2,4-dihydropyrrole is sourced from PubChem (CID 170215521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).