3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one

C13H17ClN2O2 — CID 122620661

IUPAC3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one
SMILESCN1CCCC(Nc2ccc(Cl)c(CO)c2)C1=O
InChIInChI=1S/C13H17ClN2O2/c1-16-6-2-3-12(13(16)18)15-10-4-5-11(14)9(7-10)8-17/h4-5,7,12,15,17H,2-3,6,8H2,1H3
InChIKeyGHMFJCRBWREFEW-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.87
Rot. Bonds3

About 3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one

3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one (PubChem CID 122620661) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one
PubChem CID122620661
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one
SMILESCN1CCCC(Nc2ccc(Cl)c(CO)c2)C1=O
InChIInChI=1S/C13H17ClN2O2/c1-16-6-2-3-12(13(16)18)15-10-4-5-11(14)9(7-10)8-17/h4-5,7,12,15,17H,2-3,6,8H2,1H3
InChIKeyGHMFJCRBWREFEW-UHFFFAOYSA-N
XLogP1.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one?
The IUPAC name of 3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one (CID 122620661) is 3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one.
What is the SMILES notation for 3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one?
The canonical SMILES for 3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one is CN1CCCC(Nc2ccc(Cl)c(CO)c2)C1=O.
What is the InChIKey of 3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one?
The InChIKey is GHMFJCRBWREFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-16-6-2-3-12(13(16)18)15-10-4-5-11(14)9(7-10)8-17/h4-5,7,12,15,17H,2-3,6,8H2,1H3.
What are the key properties of 3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one?
3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one has a molecular weight of 268.74 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(hydroxymethyl)anilino]-1-methylpiperidin-2-one is sourced from PubChem (CID 122620661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).