1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one

C13H24ClNO — CID 63393873

IUPAC1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CCCCC1CCCl
InChIInChI=1S/C13H24ClNO/c1-3-6-11(2)13(16)15-10-5-4-7-12(15)8-9-14/h11-12H,3-10H2,1-2H3
InChIKeyDNBGZDHKRKPEIZ-UHFFFAOYSA-N
MW245.79 g/mol
LogP3.43
Rot. Bonds5

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

1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one (PubChem CID 63393873) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is 1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one
PubChem CID63393873
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC Name1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CCCCC1CCCl
InChIInChI=1S/C13H24ClNO/c1-3-6-11(2)13(16)15-10-5-4-7-12(15)8-9-14/h11-12H,3-10H2,1-2H3
InChIKeyDNBGZDHKRKPEIZ-UHFFFAOYSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 53.43
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

(2R)-1-[(2R)-2-ethylpiperidin-1-yl]-2-methylpentan-1-one
CID 875586
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 79029056
6-amino-2-methyl-1-(2-propylpiperidin-1-yl)heptan-1-one
CID 83053688
3-(ethylamino)-2-methyl-1-(2-propylpiperidin-1-yl)propan-1-one
CID 83052878
1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one
CID 82988038
1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63393584
2-(2-chloroethyl)piperidine-1-carboxylic acid
CID 53441587
3-amino-N-[[1-(2-methylpentanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579826
3-[1-(3-amino-2-methylpropanoyl)piperidin-2-yl]propanoic acid
CID 62668947
methyl (2R)-1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 79832824
methyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 115280159
ethyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 78917554

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one?
The IUPAC name of 1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one (CID 63393873) is 1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one?
The canonical SMILES for 1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one is CCCC(C)C(=O)N1CCCCC1CCCl.
What is the InChIKey of 1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one?
The InChIKey is DNBGZDHKRKPEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO/c1-3-6-11(2)13(16)15-10-5-4-7-12(15)8-9-14/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one?
1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one has a molecular weight of 245.79 g/mol, XLogP of 3.43, 5 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]-2-methylpentan-1-one is sourced from PubChem (CID 63393873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).