4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde

C13H19NO — CID 143394042

IUPAC4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde
SMILESCN1CC(C=O)C(CC2=CCCC=C2)C1
InChIInChI=1S/C13H19NO/c1-14-8-12(13(9-14)10-15)7-11-5-3-2-4-6-11/h3,5-6,10,12-13H,2,4,7-9H2,1H3
InChIKeyFJOBYUCECRUJJN-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.03
Rot. Bonds3

About 4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde

4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde (PubChem CID 143394042) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde
PubChem CID143394042
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde
SMILESCN1CC(C=O)C(CC2=CCCC=C2)C1
InChIInChI=1S/C13H19NO/c1-14-8-12(13(9-14)10-15)7-11-5-3-2-4-6-11/h3,5-6,10,12-13H,2,4,7-9H2,1H3
InChIKeyFJOBYUCECRUJJN-UHFFFAOYSA-N
XLogP2.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.03
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

(4R)-1-tert-butyl-4-[(2Z,6Z)-3-fluoroocta-2,6-dien-2-yl]pyrrolidine-3-carbaldehyde
CID 143401945
7-Methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde
CID 91272698
3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal
CID 141127521
3-[1-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]piperidin-4-yl]propanal
CID 142202510
6-[2-(Dimethylamino)ethyl]-5-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 144472692
4,4-Dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde
CID 174375464
6-Methyl-2-pyrrolidin-1-ylcyclohex-2-ene-1-carbaldehyde
CID 175238662
2-[1-methyl-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]acetaldehyde
CID 172351535

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde?
The IUPAC name of 4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde (CID 143394042) is 4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for 4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde?
The canonical SMILES for 4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde is CN1CC(C=O)C(CC2=CCCC=C2)C1.
What is the InChIKey of 4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde?
The InChIKey is FJOBYUCECRUJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-14-8-12(13(9-14)10-15)7-11-5-3-2-4-6-11/h3,5-6,10,12-13H,2,4,7-9H2,1H3.
What are the key properties of 4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde?
4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde has a molecular weight of 205.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 143394042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).