7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde

C14H21NO — CID 91272698

IUPAC7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde
SMILESCC1CC=CC(CN2CCCC2)=CC1C=O
InChIInChI=1S/C14H21NO/c1-12-5-4-6-13(9-14(12)11-16)10-15-7-2-3-8-15/h4,6,9,11-12,14H,2-3,5,7-8,10H2,1H3
InChIKeyINEYQMNEHZDKSI-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.42
Rot. Bonds3

About 7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde

7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde (PubChem CID 91272698) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde
PubChem CID91272698
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde
SMILESCC1CC=CC(CN2CCCC2)=CC1C=O
InChIInChI=1S/C14H21NO/c1-12-5-4-6-13(9-14(12)11-16)10-15-7-2-3-8-15/h4,6,9,11-12,14H,2-3,5,7-8,10H2,1H3
InChIKeyINEYQMNEHZDKSI-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal
CID 141127521
4-(Cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde
CID 143394042
6-[2-(Dimethylamino)ethyl]-5-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 144472692

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde?
The IUPAC name of 7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde (CID 91272698) is 7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde is CC1CC=CC(CN2CCCC2)=CC1C=O.
What is the InChIKey of 7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde?
The InChIKey is INEYQMNEHZDKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-12-5-4-6-13(9-14(12)11-16)10-15-7-2-3-8-15/h4,6,9,11-12,14H,2-3,5,7-8,10H2,1H3.
What are the key properties of 7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde?
7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde has a molecular weight of 219.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 91272698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).