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

C15H28ClNO2 — CID 82701754

IUPAC1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CCC(OCCCl)CC1)C(C)(C)C
InChIInChI=1S/C15H28ClNO2/c1-12(15(2,3)4)11-14(18)17-8-5-13(6-9-17)19-10-7-16/h12-13H,5-11H2,1-4H3
InChIKeyCZUYIKFPZGYZCW-UHFFFAOYSA-N
MW289.85 g/mol
LogP3.31
Rot. Bonds5

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

1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one (PubChem CID 82701754) has the molecular formula C15H28ClNO2 and a molecular weight of 289.85 g/mol. Its IUPAC name is 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
PubChem CID82701754
Molecular FormulaC15H28ClNO2
Molecular Weight289.85 g/mol
Exact Mass289.18
IUPAC Name1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CCC(OCCCl)CC1)C(C)(C)C
InChIInChI=1S/C15H28ClNO2/c1-12(15(2,3)4)11-14(18)17-8-5-13(6-9-17)19-10-7-16/h12-13H,5-11H2,1-4H3
InChIKeyCZUYIKFPZGYZCW-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.85
LogP ≤ 53.31
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-hydroxyethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 82690835
1-[4-(2-aminoethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 82701727
1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 82701908
1-[4-(2-chloroethoxy)piperidin-1-yl]-4-methylpentan-1-one
CID 82700911
1-[4-(2-chloroethoxy)piperidin-1-yl]-4,4-dimethylpentan-1-one
CID 114212917
1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 63833340
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 81483865
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119621897
[4-(2-chloroethoxy)piperidin-1-yl]-[1-(2-methylpropyl)cyclopentyl]methanone
CID 82688976
1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119934172
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-methoxy-3-methylbutan-1-one
CID 82691506
1-(4-tert-butylpiperidin-1-yl)-3-methylbutan-1-one
CID 70657702

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one (CID 82701754) is 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one is CC(CC(=O)N1CCC(OCCCl)CC1)C(C)(C)C.
What is the InChIKey of 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
The InChIKey is CZUYIKFPZGYZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClNO2/c1-12(15(2,3)4)11-14(18)17-8-5-13(6-9-17)19-10-7-16/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one?
1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one has a molecular weight of 289.85 g/mol, XLogP of 3.31, 5 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]-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 82701754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).