4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde

C14H21NO — CID 153353304

IUPAC4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde
SMILESCN1CC(CCC2=CCCC=C2)CC1C=O
InChIInChI=1S/C14H21NO/c1-15-10-13(9-14(15)11-16)8-7-12-5-3-2-4-6-12/h3,5-6,11,13-14H,2,4,7-10H2,1H3
InChIKeyMTLJZRMFZNISGO-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.56
Rot. Bonds4

About 4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde

4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde (PubChem CID 153353304) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde
PubChem CID153353304
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde
SMILESCN1CC(CCC2=CCCC=C2)CC1C=O
InChIInChI=1S/C14H21NO/c1-15-10-13(9-14(15)11-16)8-7-12-5-3-2-4-6-12/h3,5-6,11,13-14H,2,4,7-10H2,1H3
InChIKeyMTLJZRMFZNISGO-UHFFFAOYSA-N
XLogP2.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3,3-Trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde
CID 87670110
(2S,4S)-4-[(2Z,4Z)-2-(2-methylcyclobutyl)hexa-2,4-dienyl]pyrrolidine-2-carbaldehyde
CID 89067384
1-Methyl-2,3,3a,4,5,7a-hexahydroindole-2-carbaldehyde
CID 89891520
3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal
CID 141127521
3-Cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate
CID 142045458
(2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde
CID 143012003
1-[1-Methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone
CID 143089418
4-Cyclohex-3-en-1-yl-2-pyrrolidin-1-ylbutanal
CID 156138846
cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone
CID 163982744
(2S)-2-(2,3-dimethylpyrrolidin-1-yl)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-one
CID 167081844
5-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrrolidin-1-yl]acetyl]cyclooctane-1-carbaldehyde
CID 169641789
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-1-carbaldehyde
CID 173117454

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of 4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde (CID 153353304) is 4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde is CN1CC(CCC2=CCCC=C2)CC1C=O.
What is the InChIKey of 4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde?
The InChIKey is MTLJZRMFZNISGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-15-10-13(9-14(15)11-16)8-7-12-5-3-2-4-6-12/h3,5-6,11,13-14H,2,4,7-10H2,1H3.
What are the key properties of 4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde?
4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde has a molecular weight of 219.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 153353304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).