4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde

C20H22ClNO2 — CID 134101088

IUPAC4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(CN2CCC(C(O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H22ClNO2/c21-19-7-5-17(6-8-19)20(24)18-9-11-22(12-10-18)13-15-1-3-16(14-23)4-2-15/h1-8,14,18,20,24H,9-13H2
InChIKeyDTVGIJIQTGRUNA-UHFFFAOYSA-N
MW343.85 g/mol
LogP4.10
Rot. Bonds5

About 4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde

4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde (PubChem CID 134101088) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde
PubChem CID134101088
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(CN2CCC(C(O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H22ClNO2/c21-19-7-5-17(6-8-19)20(24)18-9-11-22(12-10-18)13-15-1-3-16(14-23)4-2-15/h1-8,14,18,20,24H,9-13H2
InChIKeyDTVGIJIQTGRUNA-UHFFFAOYSA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde (CID 134101088) is 4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde is O=Cc1ccc(CN2CCC(C(O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde?
The InChIKey is DTVGIJIQTGRUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c21-19-7-5-17(6-8-19)20(24)18-9-11-22(12-10-18)13-15-1-3-16(14-23)4-2-15/h1-8,14,18,20,24H,9-13H2.
What are the key properties of 4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde?
4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde has a molecular weight of 343.85 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 134101088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).