5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde

C13H16ClNO — CID 114844443

IUPAC5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde
SMILESCC1(C)CCN(c2ccc(Cl)cc2C=O)C1
InChIInChI=1S/C13H16ClNO/c1-13(2)5-6-15(9-13)12-4-3-11(14)7-10(12)8-16/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyCWUFVMVMCDWAHP-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.39
Rot. Bonds2

About 5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde

5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde (PubChem CID 114844443) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde
PubChem CID114844443
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde
SMILESCC1(C)CCN(c2ccc(Cl)cc2C=O)C1
InChIInChI=1S/C13H16ClNO/c1-13(2)5-6-15(9-13)12-4-3-11(14)7-10(12)8-16/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyCWUFVMVMCDWAHP-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)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

5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114844580
5-chloro-2-(4,4-diethylpiperidin-1-yl)benzaldehyde
CID 114844295
4-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114844581
5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde
CID 114844105
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
CID 114862009
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde
CID 114844566
2-(2,2-dimethylmorpholin-4-yl)-5-fluorobenzaldehyde
CID 43592967
2-(8-azaspiro[4.5]decan-8-yl)-4-chlorobenzaldehyde
CID 114844297
5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
CID 114844393
N-[[3-chloro-4-(3,3-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149815

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde?
The IUPAC name of 5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde (CID 114844443) is 5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde?
The canonical SMILES for 5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde is CC1(C)CCN(c2ccc(Cl)cc2C=O)C1.
What is the InChIKey of 5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde?
The InChIKey is CWUFVMVMCDWAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-13(2)5-6-15(9-13)12-4-3-11(14)7-10(12)8-16/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of 5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde?
5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde has a molecular weight of 237.73 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde is sourced from PubChem (CID 114844443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).