3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol

C21H25Cl2NO2 — CID 19989943

IUPAC3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol
SMILESOCCCN1CCC(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25Cl2NO2/c22-19-6-2-16(3-7-19)21(26,17-4-8-20(23)9-5-17)18-10-13-24(14-11-18)12-1-15-25/h2-9,18,25-26H,1,10-15H2
InChIKeyIRPUOFMCNNJPES-UHFFFAOYSA-N
MW394.34 g/mol
LogP4.32
Rot. Bonds6

About 3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol

3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol (PubChem CID 19989943) has the molecular formula C21H25Cl2NO2 and a molecular weight of 394.34 g/mol. Its IUPAC name is 3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol
PubChem CID19989943
Molecular FormulaC21H25Cl2NO2
Molecular Weight394.34 g/mol
Exact Mass393.13
IUPAC Name3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol
SMILESOCCCN1CCC(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25Cl2NO2/c22-19-6-2-16(3-7-19)21(26,17-4-8-20(23)9-5-17)18-10-13-24(14-11-18)12-1-15-25/h2-9,18,25-26H,1,10-15H2
InChIKeyIRPUOFMCNNJPES-UHFFFAOYSA-N
XLogP4.32
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol (CID 19989943) is 3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol is OCCCN1CCC(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol?
The InChIKey is IRPUOFMCNNJPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO2/c22-19-6-2-16(3-7-19)21(26,17-4-8-20(23)9-5-17)18-10-13-24(14-11-18)12-1-15-25/h2-9,18,25-26H,1,10-15H2.
What are the key properties of 3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol?
3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol has a molecular weight of 394.34 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 19989943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).