1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one

C15H28ClNO — CID 55260528

IUPAC1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CCCCC1CCCl)C(C)(C)C
InChIInChI=1S/C15H28ClNO/c1-12(15(2,3)4)11-14(18)17-10-6-5-7-13(17)8-9-16/h12-13H,5-11H2,1-4H3
InChIKeyOZNVCGBBSKXMKR-UHFFFAOYSA-N
MW273.85 g/mol
LogP4.07
Rot. Bonds4

About 1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one

1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one (PubChem CID 55260528) has the molecular formula C15H28ClNO and a molecular weight of 273.85 g/mol. Its IUPAC name is 1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
PubChem CID55260528
Molecular FormulaC15H28ClNO
Molecular Weight273.85 g/mol
Exact Mass273.19
IUPAC Name1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CCCCC1CCCl)C(C)(C)C
InChIInChI=1S/C15H28ClNO/c1-12(15(2,3)4)11-14(18)17-10-6-5-7-13(17)8-9-16/h12-13H,5-11H2,1-4H3
InChIKeyOZNVCGBBSKXMKR-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.85
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one (CID 55260528) is 1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one is CC(CC(=O)N1CCCCC1CCCl)C(C)(C)C.
What is the InChIKey of 1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
The InChIKey is OZNVCGBBSKXMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClNO/c1-12(15(2,3)4)11-14(18)17-10-6-5-7-13(17)8-9-16/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one has a molecular weight of 273.85 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 55260528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).