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

C14H26ClNO — CID 63395144

IUPAC1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCCCC1CCl
InChIInChI=1S/C14H26ClNO/c1-2-3-4-5-6-10-14(17)16-11-8-7-9-13(16)12-15/h13H,2-12H2,1H3
InChIKeyZOAFMZKFYAJVLC-UHFFFAOYSA-N
MW259.82 g/mol
LogP3.97
Rot. Bonds7

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

1-[2-(chloromethyl)piperidin-1-yl]octan-1-one (PubChem CID 63395144) has the molecular formula C14H26ClNO and a molecular weight of 259.82 g/mol. Its IUPAC name is 1-[2-(chloromethyl)piperidin-1-yl]octan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
PubChem CID63395144
Molecular FormulaC14H26ClNO
Molecular Weight259.82 g/mol
Exact Mass259.17
IUPAC Name1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCCCC1CCl
InChIInChI=1S/C14H26ClNO/c1-2-3-4-5-6-10-14(17)16-11-8-7-9-13(16)12-15/h13H,2-12H2,1H3
InChIKeyZOAFMZKFYAJVLC-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.82
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-(aminomethyl)piperidin-1-yl]tridecan-1-one
CID 129384436
1-[2-(aminomethyl)piperidin-1-yl]decan-1-one
CID 65428281
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
1-[2-(methylaminomethyl)piperidin-1-yl]nonan-1-one
CID 65428283
1-[2-(2-hydroxypropyl)piperidin-1-yl]nonan-1-one
CID 79536446
1-[2-(methylsulfonylmethyl)piperidin-1-yl]octan-1-one
CID 126818714
1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936
1-(2-methylpiperidin-1-yl)dodecan-1-one
CID 3275984
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
CID 79540345
1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
CID 80678062

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]octan-1-one?
The IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]octan-1-one (CID 63395144) is 1-[2-(chloromethyl)piperidin-1-yl]octan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)piperidin-1-yl]octan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)piperidin-1-yl]octan-1-one is CCCCCCCC(=O)N1CCCCC1CCl.
What is the InChIKey of 1-[2-(chloromethyl)piperidin-1-yl]octan-1-one?
The InChIKey is ZOAFMZKFYAJVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClNO/c1-2-3-4-5-6-10-14(17)16-11-8-7-9-13(16)12-15/h13H,2-12H2,1H3.
What are the key properties of 1-[2-(chloromethyl)piperidin-1-yl]octan-1-one?
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one has a molecular weight of 259.82 g/mol, XLogP of 3.97, 7 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]octan-1-one is sourced from PubChem (CID 63395144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).