4-(pyrrolidin-1-ylmethyl)benzaldehyde

C12H15NO — CID 23090828

IUPAC4-(pyrrolidin-1-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C12H15NO/c14-10-12-5-3-11(4-6-12)9-13-7-1-2-8-13/h3-6,10H,1-2,7-9H2
InChIKeyMTBYCACQSYAYCC-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.09
Rot. Bonds3

About 4-(pyrrolidin-1-ylmethyl)benzaldehyde

4-(pyrrolidin-1-ylmethyl)benzaldehyde (PubChem CID 23090828) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-(pyrrolidin-1-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-(pyrrolidin-1-ylmethyl)benzaldehyde
PubChem CID23090828
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-(pyrrolidin-1-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C12H15NO/c14-10-12-5-3-11(4-6-12)9-13-7-1-2-8-13/h3-6,10H,1-2,7-9H2
InChIKeyMTBYCACQSYAYCC-UHFFFAOYSA-N
XLogP2.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-1-ylmethyl)benzaldehyde?
The IUPAC name of 4-(pyrrolidin-1-ylmethyl)benzaldehyde (CID 23090828) is 4-(pyrrolidin-1-ylmethyl)benzaldehyde.
What is the SMILES notation for 4-(pyrrolidin-1-ylmethyl)benzaldehyde?
The canonical SMILES for 4-(pyrrolidin-1-ylmethyl)benzaldehyde is O=Cc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 4-(pyrrolidin-1-ylmethyl)benzaldehyde?
The InChIKey is MTBYCACQSYAYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c14-10-12-5-3-11(4-6-12)9-13-7-1-2-8-13/h3-6,10H,1-2,7-9H2.
What are the key properties of 4-(pyrrolidin-1-ylmethyl)benzaldehyde?
4-(pyrrolidin-1-ylmethyl)benzaldehyde has a molecular weight of 189.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-1-ylmethyl)benzaldehyde is sourced from PubChem (CID 23090828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).