4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol

C20H24ClNO2 — CID 70873667

IUPAC4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol
SMILESCc1cc(OCCC2CCN(c3ccc(O)cc3)CC2)ccc1Cl
InChIInChI=1S/C20H24ClNO2/c1-15-14-19(6-7-20(15)21)24-13-10-16-8-11-22(12-9-16)17-2-4-18(23)5-3-17/h2-7,14,16,23H,8-13H2,1H3
InChIKeyRCUSNEUAUFSIES-UHFFFAOYSA-N
MW345.87 g/mol
LogP5.04
Rot. Bonds5

About 4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol

4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol (PubChem CID 70873667) has the molecular formula C20H24ClNO2 and a molecular weight of 345.87 g/mol. Its IUPAC name is 4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol
PubChem CID70873667
Molecular FormulaC20H24ClNO2
Molecular Weight345.87 g/mol
Exact Mass345.15
IUPAC Name4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol
SMILESCc1cc(OCCC2CCN(c3ccc(O)cc3)CC2)ccc1Cl
InChIInChI=1S/C20H24ClNO2/c1-15-14-19(6-7-20(15)21)24-13-10-16-8-11-22(12-9-16)17-2-4-18(23)5-3-17/h2-7,14,16,23H,8-13H2,1H3
InChIKeyRCUSNEUAUFSIES-UHFFFAOYSA-N
XLogP5.04
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.87
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol?
The IUPAC name of 4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol (CID 70873667) is 4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol.
What is the SMILES notation for 4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol?
The canonical SMILES for 4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol is Cc1cc(OCCC2CCN(c3ccc(O)cc3)CC2)ccc1Cl.
What is the InChIKey of 4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol?
The InChIKey is RCUSNEUAUFSIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO2/c1-15-14-19(6-7-20(15)21)24-13-10-16-8-11-22(12-9-16)17-2-4-18(23)5-3-17/h2-7,14,16,23H,8-13H2,1H3.
What are the key properties of 4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol?
4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol has a molecular weight of 345.87 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chloro-3-methylphenoxy)ethyl]piperidin-1-yl]phenol is sourced from PubChem (CID 70873667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).