5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde

C15H21ClN2O2 — CID 114844362

IUPAC5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde
SMILESCC(C)(O)CN1CCN(c2ccc(Cl)cc2C=O)CC1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,20)11-17-5-7-18(8-6-17)14-4-3-13(16)9-12(14)10-19/h3-4,9-10,20H,5-8,11H2,1-2H3
InChIKeyVNLSNHHIXBLECC-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.05
Rot. Bonds4

About 5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde

5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde (PubChem CID 114844362) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde
PubChem CID114844362
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde
SMILESCC(C)(O)CN1CCN(c2ccc(Cl)cc2C=O)CC1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,20)11-17-5-7-18(8-6-17)14-4-3-13(16)9-12(14)10-19/h3-4,9-10,20H,5-8,11H2,1-2H3
InChIKeyVNLSNHHIXBLECC-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
5-chloro-2-(4,4-diethylpiperidin-1-yl)benzaldehyde
CID 114844295
1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol
CID 66078443
5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde
CID 114844366
4-chloro-2-(4-propylpiperazin-1-yl)benzaldehyde
CID 114843885
5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde
CID 114844105
5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
CID 114844393
5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844443
5-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114844580
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chlorobenzaldehyde
CID 114844437
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62923979
5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79354849

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde (CID 114844362) is 5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde is CC(C)(O)CN1CCN(c2ccc(Cl)cc2C=O)CC1.
What is the InChIKey of 5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde?
The InChIKey is VNLSNHHIXBLECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-15(2,20)11-17-5-7-18(8-6-17)14-4-3-13(16)9-12(14)10-19/h3-4,9-10,20H,5-8,11H2,1-2H3.
What are the key properties of 5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde?
5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde has a molecular weight of 296.80 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 114844362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).