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

C14H26ClNO — CID 63833326

IUPAC1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CCCCC1CCl)C(C)(C)C
InChIInChI=1S/C14H26ClNO/c1-11(14(2,3)4)9-13(17)16-8-6-5-7-12(16)10-15/h11-12H,5-10H2,1-4H3
InChIKeyCKJDJNPCXAYYDU-UHFFFAOYSA-N
MW259.82 g/mol
LogP3.68
Rot. Bonds3

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

1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one (PubChem CID 63833326) has the molecular formula C14H26ClNO and a molecular weight of 259.82 g/mol. Its IUPAC name is 1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
PubChem CID63833326
Molecular FormulaC14H26ClNO
Molecular Weight259.82 g/mol
Exact Mass259.17
IUPAC Name1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CCCCC1CCl)C(C)(C)C
InChIInChI=1S/C14H26ClNO/c1-11(14(2,3)4)9-13(17)16-8-6-5-7-12(16)10-15/h11-12H,5-10H2,1-4H3
InChIKeyCKJDJNPCXAYYDU-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63393584
1-[2-(chloromethyl)azepan-1-yl]-2-propan-2-yloxyethanone
CID 116639008
N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide
CID 77036440
1-[2-(chloromethyl)pyrrolidin-1-yl]propan-1-one
CID 63394674
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
1-[2-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63395100
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 103441005
[2-(chloromethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63395604
1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 63833340
1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one
CID 82988038
1-[2-(aminomethyl)piperidin-1-yl]-3-ethylpentan-1-one
CID 119467538
1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103212144

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one (CID 63833326) is 1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one is CC(CC(=O)N1CCCCC1CCl)C(C)(C)C.
What is the InChIKey of 1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
The InChIKey is CKJDJNPCXAYYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClNO/c1-11(14(2,3)4)9-13(17)16-8-6-5-7-12(16)10-15/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one has a molecular weight of 259.82 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 63833326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).