4-(1-pyrrolidin-3-ylethyl)benzaldehyde

C13H17NO — CID 115023128

IUPAC4-(1-pyrrolidin-3-ylethyl)benzaldehyde
SMILESCC(c1ccc(C=O)cc1)C1CCNC1
InChIInChI=1S/C13H17NO/c1-10(13-6-7-14-8-13)12-4-2-11(9-15)3-5-12/h2-5,9-10,13-14H,6-8H2,1H3
InChIKeyLTKSWJOIDYKFMR-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.21
Rot. Bonds3

About 4-(1-pyrrolidin-3-ylethyl)benzaldehyde

4-(1-pyrrolidin-3-ylethyl)benzaldehyde (PubChem CID 115023128) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-(1-pyrrolidin-3-ylethyl)benzaldehyde.

Molecular Properties

Compound Name4-(1-pyrrolidin-3-ylethyl)benzaldehyde
PubChem CID115023128
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name4-(1-pyrrolidin-3-ylethyl)benzaldehyde
SMILESCC(c1ccc(C=O)cc1)C1CCNC1
InChIInChI=1S/C13H17NO/c1-10(13-6-7-14-8-13)12-4-2-11(9-15)3-5-12/h2-5,9-10,13-14H,6-8H2,1H3
InChIKeyLTKSWJOIDYKFMR-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-pyrrolidin-3-ylethyl)benzaldehyde
CID 115023129
3-(1-piperidin-3-ylethyl)benzaldehyde
CID 115030279
4-(1-piperidin-3-ylethyl)phenol
CID 83908771
4-pyrrolidin-3-ylbenzaldehyde
CID 84766958
4-(1-piperidin-4-ylethyl)aniline
CID 115023731
4-(1-piperazin-1-ylethyl)benzaldehyde
CID 105473045
N,N-dimethyl-4-(1-piperidin-3-ylethyl)aniline
CID 83911736
2-methoxy-4-(1-pyrrolidin-3-ylethyl)phenol
CID 83910561
(3S)-3-[(1R)-1-(3-methoxyphenyl)ethyl]pyrrolidine
CID 95366455
(4-propan-2-ylphenyl)-pyrrolidin-3-ylmethanamine
CID 116935488
4-[(1R)-1-fluoroethyl]benzaldehyde
CID 124547500
4-(pyrrolidin-3-ylmethyl)benzaldehyde
CID 105443694

Frequently Asked Questions

What is the IUPAC name of 4-(1-pyrrolidin-3-ylethyl)benzaldehyde?
The IUPAC name of 4-(1-pyrrolidin-3-ylethyl)benzaldehyde (CID 115023128) is 4-(1-pyrrolidin-3-ylethyl)benzaldehyde.
What is the SMILES notation for 4-(1-pyrrolidin-3-ylethyl)benzaldehyde?
The canonical SMILES for 4-(1-pyrrolidin-3-ylethyl)benzaldehyde is CC(c1ccc(C=O)cc1)C1CCNC1.
What is the InChIKey of 4-(1-pyrrolidin-3-ylethyl)benzaldehyde?
The InChIKey is LTKSWJOIDYKFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10(13-6-7-14-8-13)12-4-2-11(9-15)3-5-12/h2-5,9-10,13-14H,6-8H2,1H3.
What are the key properties of 4-(1-pyrrolidin-3-ylethyl)benzaldehyde?
4-(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 4-(1-pyrrolidin-3-ylethyl)benzaldehyde is sourced from PubChem (CID 115023128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).