3-(1-pyrrolidin-3-ylethyl)benzaldehyde

C13H17NO — CID 115023129

IUPAC3-(1-pyrrolidin-3-ylethyl)benzaldehyde
SMILESCC(c1cccc(C=O)c1)C1CCNC1
InChIInChI=1S/C13H17NO/c1-10(13-5-6-14-8-13)12-4-2-3-11(7-12)9-15/h2-4,7,9-10,13-14H,5-6,8H2,1H3
InChIKeyFZEIZDIJLBMCAI-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.21
Rot. Bonds3

About 3-(1-pyrrolidin-3-ylethyl)benzaldehyde

3-(1-pyrrolidin-3-ylethyl)benzaldehyde (PubChem CID 115023129) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-(1-pyrrolidin-3-ylethyl)benzaldehyde.

Molecular Properties

Compound Name3-(1-pyrrolidin-3-ylethyl)benzaldehyde
PubChem CID115023129
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name3-(1-pyrrolidin-3-ylethyl)benzaldehyde
SMILESCC(c1cccc(C=O)c1)C1CCNC1
InChIInChI=1S/C13H17NO/c1-10(13-5-6-14-8-13)12-4-2-3-11(7-12)9-15/h2-4,7,9-10,13-14H,5-6,8H2,1H3
InChIKeyFZEIZDIJLBMCAI-UHFFFAOYSA-N
XLogP2.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-piperidin-3-ylethyl)benzaldehyde
CID 115030279
4-(1-pyrrolidin-3-ylethyl)benzaldehyde
CID 115023128
(3S)-3-[(1R)-1-(3-methoxyphenyl)ethyl]pyrrolidine
CID 95366455
piperidine;3-propan-2-ylbenzaldehyde
CID 144804603
3-[1-(3-chlorophenyl)ethyl]piperidine
CID 83910984
3-(1-fluoroethyl)benzaldehyde
CID 83856182
3-[cyclopentyl(fluoro)methyl]benzaldehyde
CID 115024667
3-(1-fluoro-2-methylpropyl)benzaldehyde
CID 83856184
1-[3-(1-piperidin-4-ylethyl)phenyl]ethanone
CID 115038500
3-[cyclobutyl(hydroxy)methyl]benzaldehyde
CID 115018179
2-(3-hydroxyphenyl)-2-pyrrolidin-3-ylacetaldehyde
CID 105457558
2-methoxy-4-(1-pyrrolidin-3-ylethyl)phenol
CID 83910561

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyrrolidin-3-ylethyl)benzaldehyde?
The IUPAC name of 3-(1-pyrrolidin-3-ylethyl)benzaldehyde (CID 115023129) is 3-(1-pyrrolidin-3-ylethyl)benzaldehyde.
What is the SMILES notation for 3-(1-pyrrolidin-3-ylethyl)benzaldehyde?
The canonical SMILES for 3-(1-pyrrolidin-3-ylethyl)benzaldehyde is CC(c1cccc(C=O)c1)C1CCNC1.
What is the InChIKey of 3-(1-pyrrolidin-3-ylethyl)benzaldehyde?
The InChIKey is FZEIZDIJLBMCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10(13-5-6-14-8-13)12-4-2-3-11(7-12)9-15/h2-4,7,9-10,13-14H,5-6,8H2,1H3.
What are the key properties of 3-(1-pyrrolidin-3-ylethyl)benzaldehyde?
3-(1-pyrrolidin-3-ylethyl)benzaldehyde has a molecular weight of 203.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyrrolidin-3-ylethyl)benzaldehyde is sourced from PubChem (CID 115023129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).