4-(pyrrolidin-3-ylmethyl)benzaldehyde

C12H15NO — CID 105443694

IUPAC4-(pyrrolidin-3-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(CC2CCNC2)cc1
InChIInChI=1S/C12H15NO/c14-9-11-3-1-10(2-4-11)7-12-5-6-13-8-12/h1-4,9,12-13H,5-8H2
InChIKeyRILCVIVRPBTWSF-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.65
Rot. Bonds3

About 4-(pyrrolidin-3-ylmethyl)benzaldehyde

4-(pyrrolidin-3-ylmethyl)benzaldehyde (PubChem CID 105443694) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-(pyrrolidin-3-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-(pyrrolidin-3-ylmethyl)benzaldehyde
PubChem CID105443694
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-(pyrrolidin-3-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(CC2CCNC2)cc1
InChIInChI=1S/C12H15NO/c14-9-11-3-1-10(2-4-11)7-12-5-6-13-8-12/h1-4,9,12-13H,5-8H2
InChIKeyRILCVIVRPBTWSF-UHFFFAOYSA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(pyrrolidin-3-ylmethyl)benzaldehyde 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

(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434
3-[[4-(fluoromethyl)phenyl]methyl]pyrrolidine
CID 84665010
2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid
CID 115031443
3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride
CID 131868892
3-[[4-(2,2-difluoropropyl)phenyl]methyl]pyrrolidine
CID 84799771
4-pyrrolidin-3-ylbenzaldehyde
CID 84766958
3-[(3,4-dichlorophenyl)methyl]pyrrolidine
CID 82158944
4-(oxolan-3-ylmethyl)benzaldehyde
CID 105444209
3-[[4-(1,1-difluoropropyl)phenyl]methyl]pyrrolidine
CID 116991916
4-(piperidin-4-ylmethoxy)benzaldehyde
CID 154636749
3-[(4-cyclobutylphenyl)methyl]piperidine
CID 84793090
4-[(4-pyrrolidin-3-ylphenyl)methyl]piperidine
CID 116988438

Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-3-ylmethyl)benzaldehyde?
The IUPAC name of 4-(pyrrolidin-3-ylmethyl)benzaldehyde (CID 105443694) is 4-(pyrrolidin-3-ylmethyl)benzaldehyde.
What is the SMILES notation for 4-(pyrrolidin-3-ylmethyl)benzaldehyde?
The canonical SMILES for 4-(pyrrolidin-3-ylmethyl)benzaldehyde is O=Cc1ccc(CC2CCNC2)cc1.
What is the InChIKey of 4-(pyrrolidin-3-ylmethyl)benzaldehyde?
The InChIKey is RILCVIVRPBTWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c14-9-11-3-1-10(2-4-11)7-12-5-6-13-8-12/h1-4,9,12-13H,5-8H2.
What are the key properties of 4-(pyrrolidin-3-ylmethyl)benzaldehyde?
4-(pyrrolidin-3-ylmethyl)benzaldehyde has a molecular weight of 189.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-3-ylmethyl)benzaldehyde is sourced from PubChem (CID 105443694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).