1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one

C12H22ClNO — CID 63393584

IUPAC1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCCC1CCCl
InChIInChI=1S/C12H22ClNO/c1-10(2)9-12(15)14-8-4-3-5-11(14)6-7-13/h10-11H,3-9H2,1-2H3
InChIKeyONQHAHRJNIURTL-UHFFFAOYSA-N
MW231.77 g/mol
LogP3.04
Rot. Bonds4

About 1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one

1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 63393584) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one
PubChem CID63393584
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCCC1CCCl
InChIInChI=1S/C12H22ClNO/c1-10(2)9-12(15)14-8-4-3-5-11(14)6-7-13/h10-11H,3-9H2,1-2H3
InChIKeyONQHAHRJNIURTL-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-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-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 62469314
2-(2-chloroethyl)piperidine-1-carboxylic acid
CID 53441587
1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 63833326
1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 63393880
1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 63393873
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
3-amino-1-[2-(2-methylpropyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119802212
4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
CID 20738231
1-[2-(2-chloroethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159753
1-[2-(aminomethyl)piperidin-1-yl]-3-ethylpentan-1-one
CID 119467538
4-amino-1-[2-(3-methylbutyl)piperidin-1-yl]pentan-1-one
CID 120564107
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one (CID 63393584) is 1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCCC1CCCl.
What is the InChIKey of 1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is ONQHAHRJNIURTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-10(2)9-12(15)14-8-4-3-5-11(14)6-7-13/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one?
1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 231.77 g/mol, XLogP of 3.04, 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-methylbutan-1-one is sourced from PubChem (CID 63393584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).