1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one

C13H24ClNO2 — CID 82701908

IUPAC1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(OCCCl)CC1
InChIInChI=1S/C13H24ClNO2/c1-13(2,3)10-12(16)15-7-4-11(5-8-15)17-9-6-14/h11H,4-10H2,1-3H3
InChIKeyDEUWTQFSRUDDMJ-UHFFFAOYSA-N
MW261.79 g/mol
LogP2.67
Rot. Bonds4

About 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 82701908) has the molecular formula C13H24ClNO2 and a molecular weight of 261.79 g/mol. Its IUPAC name is 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID82701908
Molecular FormulaC13H24ClNO2
Molecular Weight261.79 g/mol
Exact Mass261.15
IUPAC Name1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(OCCCl)CC1
InChIInChI=1S/C13H24ClNO2/c1-13(2,3)10-12(16)15-7-4-11(5-8-15)17-9-6-14/h11H,4-10H2,1-3H3
InChIKeyDEUWTQFSRUDDMJ-UHFFFAOYSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.79
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-chloroethoxy)piperidin-1-yl]-4,4-dimethylpentan-1-one
CID 114212917
1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 82701754
3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one
CID 70966601
1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one
CID 82700911
[4-(2-chloroethoxy)piperidin-1-yl]-(1-methylcyclopentyl)methanone
CID 82701546
1-(4-ethylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 70906866
1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 82688404
[4-(2-chloroethoxy)piperidin-1-yl]-[1-(2-methylpropyl)cyclopentyl]methanone
CID 82688976
2-bicyclo[2.2.1]heptanyl-[4-(2-chloroethoxy)piperidin-1-yl]methanone
CID 82701385
[4-(2-chloroethoxy)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 82701236
[4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107184260
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 82701908) is 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(OCCCl)CC1.
What is the InChIKey of 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is DEUWTQFSRUDDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO2/c1-13(2,3)10-12(16)15-7-4-11(5-8-15)17-9-6-14/h11H,4-10H2,1-3H3.
What are the key properties of 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 261.79 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 82701908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).