2-chloro-1-(3-methylpiperidin-1-yl)ethanone

C8H14ClNO — CID 4048767

IUPAC2-chloro-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CCl)C1
InChIInChI=1S/C8H14ClNO/c1-7-3-2-4-10(6-7)8(11)5-9/h7H,2-6H2,1H3
InChIKeyJTARIAOLGBOKJF-UHFFFAOYSA-N
MW175.66 g/mol
LogP1.48
Rot. Bonds1

About 2-chloro-1-(3-methylpiperidin-1-yl)ethanone

2-chloro-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 4048767) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 2-chloro-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID4048767
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name2-chloro-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CCl)C1
InChIInChI=1S/C8H14ClNO/c1-7-3-2-4-10(6-7)8(11)5-9/h7H,2-6H2,1H3
InChIKeyJTARIAOLGBOKJF-UHFFFAOYSA-N
XLogP1.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-1-(4-methylpiperidin-1-yl)ethan-1-one
CID 4116926
1-Propanone, 2-chloro-1-(4-methyl-1-piperidinyl)-
CID 5155622
2-Chloro-1-piperidine-1-yl-ethanone
CID 222312
1-(Chloroacetyl)-2-methylpiperidine
CID 107305
2-Chloro-1-(piperidin-1-yl)propan-1-one
CID 3282976
2-chloro-N,N-bis(3-methylbutyl)acetamide
CID 2386089
1-[4-(Chloromethyl)piperidin-1-yl]ethan-1-one
CID 26793140
2-chloro-N-(cyclohexylmethyl)-N-methylacetamide
CID 50988963
2-Chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethan-1-one
CID 54592447
1-(3-(Chloromethyl)piperidin-1-yl)ethan-1-one
CID 63392794
2,2-Dichloro-1-(4-methylpiperidin-1-yl)ethan-1-one
CID 4274990
2-Chloro-1-[4-(trifluoromethyl)piperidin-1-yl]ethan-1-one
CID 65534253

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(3-methylpiperidin-1-yl)ethanone (CID 4048767) is 2-chloro-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)CCl)C1.
What is the InChIKey of 2-chloro-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is JTARIAOLGBOKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c1-7-3-2-4-10(6-7)8(11)5-9/h7H,2-6H2,1H3.
What are the key properties of 2-chloro-1-(3-methylpiperidin-1-yl)ethanone?
2-chloro-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 175.66 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 4048767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).