3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole

C13H21N — CID 123700934

IUPAC3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole
SMILESC=CC(C)C=CC1N=C(C)C(C)C1C
InChIInChI=1S/C13H21N/c1-6-9(2)7-8-13-11(4)10(3)12(5)14-13/h6-11,13H,1H2,2-5H3
InChIKeyOFQMYTUBXXOPRN-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.48
Rot. Bonds3

About 3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole

3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole (PubChem CID 123700934) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole
PubChem CID123700934
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole
SMILESC=CC(C)C=CC1N=C(C)C(C)C1C
InChIInChI=1S/C13H21N/c1-6-9(2)7-8-13-11(4)10(3)12(5)14-13/h6-11,13H,1H2,2-5H3
InChIKeyOFQMYTUBXXOPRN-UHFFFAOYSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4Z,9Z)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 11298264
(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 102274163
5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 102519273
(2R)-5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 155937170
2-Butyl-6-fluoro-5-propan-2-yl-2,5-dihydropyridine
CID 12754574
(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
CID 162967188
(4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole
CID 163028765
3,4-Dihydro-5-methyl-4-[(7Z)-pentadecenyl]-2H-pyrrole
CID 5369018
2,3,3-Trimethyl-3a,7a-dihydroindole
CID 17797756
2,6-Dicyclopentyl-2,5-dihydropyridine
CID 53826435
2-methyl-3,3a,4,5-tetrahydro-2H-indole
CID 53955660
3,3a,4,7-tetrahydro-2H-indole
CID 54297230

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole (CID 123700934) is 3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole is C=CC(C)C=CC1N=C(C)C(C)C1C.
What is the InChIKey of 3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is OFQMYTUBXXOPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-6-9(2)7-8-13-11(4)10(3)12(5)14-13/h6-11,13H,1H2,2-5H3.
What are the key properties of 3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole?
3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 191.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-2-(3-methylpenta-1,4-dienyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 123700934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).