1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone

C15H20ClNO — CID 63395233

IUPAC1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCCC2CCl)cc1
InChIInChI=1S/C15H20ClNO/c1-12-5-7-13(8-6-12)10-15(18)17-9-3-2-4-14(17)11-16/h5-8,14H,2-4,9-11H2,1H3
InChIKeyVJCHHFUPDRLZGL-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.16
Rot. Bonds3

About 1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone

1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 63395233) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID63395233
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCCC2CCl)cc1
InChIInChI=1S/C15H20ClNO/c1-12-5-7-13(8-6-12)10-15(18)17-9-3-2-4-14(17)11-16/h5-8,14H,2-4,9-11H2,1H3
InChIKeyVJCHHFUPDRLZGL-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.16
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-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 55187813
1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 116639127
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 63395198
2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
CID 55186103
[(2R)-1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methylurea
CID 95298468
N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073346
3-amino-N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579244
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749
1-(2-propylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone
CID 107033944
N'-hydroxy-1-[2-(4-methylphenyl)acetyl]pyrrolidine-2-carboximidamide
CID 77036177
1-[(2R)-2-(aminomethyl)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125135147

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone (CID 63395233) is 1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCCCC2CCl)cc1.
What is the InChIKey of 1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is VJCHHFUPDRLZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-12-5-7-13(8-6-12)10-15(18)17-9-3-2-4-14(17)11-16/h5-8,14H,2-4,9-11H2,1H3.
What are the key properties of 1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 265.78 g/mol, XLogP of 3.16, 3 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-(4-methylphenyl)ethanone is sourced from PubChem (CID 63395233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).