1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol

C14H20ClNO2 — CID 81102971

IUPAC1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol
SMILESCC(O)c1ccc(N2CCC(C)(O)CC2)cc1Cl
InChIInChI=1S/C14H20ClNO2/c1-10(17)12-4-3-11(9-13(12)15)16-7-5-14(2,18)6-8-16/h3-4,9-10,17-18H,5-8H2,1-2H3
InChIKeyLWPWCGGYWFINQD-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.74
Rot. Bonds2

About 1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol

1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol (PubChem CID 81102971) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol
PubChem CID81102971
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol
SMILESCC(O)c1ccc(N2CCC(C)(O)CC2)cc1Cl
InChIInChI=1S/C14H20ClNO2/c1-10(17)12-4-3-11(9-13(12)15)16-7-5-14(2,18)6-8-16/h3-4,9-10,17-18H,5-8H2,1-2H3
InChIKeyLWPWCGGYWFINQD-UHFFFAOYSA-N
XLogP2.74
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol (CID 81102971) is 1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol is CC(O)c1ccc(N2CCC(C)(O)CC2)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol?
The InChIKey is LWPWCGGYWFINQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10(17)12-4-3-11(9-13(12)15)16-7-5-14(2,18)6-8-16/h3-4,9-10,17-18H,5-8H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol?
1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol has a molecular weight of 269.77 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1-hydroxyethyl)phenyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 81102971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).