1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one

C14H26ClNO — CID 82988038

IUPAC1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCCCC1CCl
InChIInChI=1S/C14H26ClNO/c1-3-7-12(8-4-2)14(17)16-10-6-5-9-13(16)11-15/h12-13H,3-11H2,1-2H3
InChIKeyCTOMJLNMCAFJFY-UHFFFAOYSA-N
MW259.82 g/mol
LogP3.82
Rot. Bonds6

About 1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one

1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one (PubChem CID 82988038) has the molecular formula C14H26ClNO and a molecular weight of 259.82 g/mol. Its IUPAC name is 1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one
PubChem CID82988038
Molecular FormulaC14H26ClNO
Molecular Weight259.82 g/mol
Exact Mass259.17
IUPAC Name1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCCCC1CCl
InChIInChI=1S/C14H26ClNO/c1-3-7-12(8-4-2)14(17)16-10-6-5-9-13(16)11-15/h12-13H,3-11H2,1-2H3
InChIKeyCTOMJLNMCAFJFY-UHFFFAOYSA-N
XLogP3.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.82
LogP ≤ 53.82
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-(2-propylpentanoyl)piperidine-2-carboxylic acid
CID 53215619
1-[2-(2-chloroethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 63393873
(2R)-1-[(2R)-2-ethylpiperidin-1-yl]-2-methylpentan-1-one
CID 875586
2-(aminomethyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 107217982
2-ethyl-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 43429060
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
[2-(chloromethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63395604
2-amino-1-(2-ethylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 119261722
1-[2-(chloromethyl)pyrrolidin-1-yl]propan-1-one
CID 63394674
1-[2-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63395100
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-ethylhexan-1-one
CID 63395935
1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107022382

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one?
The IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one (CID 82988038) is 1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCCCC1CCl.
What is the InChIKey of 1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one?
The InChIKey is CTOMJLNMCAFJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClNO/c1-3-7-12(8-4-2)14(17)16-10-6-5-9-13(16)11-15/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one?
1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one has a molecular weight of 259.82 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)piperidin-1-yl]-2-propylpentan-1-one is sourced from PubChem (CID 82988038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).