3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one

C13H24ClNO — CID 63666746

IUPAC3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one
SMILESCCCC1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C13H24ClNO/c1-4-5-11-6-8-15(9-7-11)12(16)13(2,3)10-14/h11H,4-10H2,1-3H3
InChIKeyWUZVAVCSCIFIRN-UHFFFAOYSA-N
MW245.79 g/mol
LogP3.29
Rot. Bonds4

About 3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one

3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one (PubChem CID 63666746) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one
PubChem CID63666746
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC Name3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one
SMILESCCCC1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C13H24ClNO/c1-4-5-11-6-8-15(9-7-11)12(16)13(2,3)10-14/h11H,4-10H2,1-3H3
InChIKeyWUZVAVCSCIFIRN-UHFFFAOYSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 53.29
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

1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 63663822
2-methoxy-2-methyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 103720323
2-amino-2-cyclopropyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 55050370
ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 63679178
N-[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]pentanamide
CID 108561890
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 114801077
3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 55245823
2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 114329107
2-methyl-2-(4-propylpiperidine-1-carbonyl)butanethioamide
CID 113270623
2-hydroxy-1-(4-propylpiperidin-1-yl)ethanone
CID 143775534
ethane;methanamine;1-(4-propylpiperidin-1-yl)ethanone
CID 166152008
3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567619

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one (CID 63666746) is 3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one is CCCC1CCN(C(=O)C(C)(C)CCl)CC1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one?
The InChIKey is WUZVAVCSCIFIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO/c1-4-5-11-6-8-15(9-7-11)12(16)13(2,3)10-14/h11H,4-10H2,1-3H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one?
3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one has a molecular weight of 245.79 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 63666746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).