1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one

C13H16ClNO — CID 59534346

IUPAC1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one
SMILESCc1cc(CN2CCC(=O)CC2)ccc1Cl
InChIInChI=1S/C13H16ClNO/c1-10-8-11(2-3-13(10)14)9-15-6-4-12(16)5-7-15/h2-3,8H,4-7,9H2,1H3
InChIKeyBRBFQHNYYHTKFI-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.81
Rot. Bonds2

About 1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one

1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one (PubChem CID 59534346) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one
PubChem CID59534346
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one
SMILESCc1cc(CN2CCC(=O)CC2)ccc1Cl
InChIInChI=1S/C13H16ClNO/c1-10-8-11(2-3-13(10)14)9-15-6-4-12(16)5-7-15/h2-3,8H,4-7,9H2,1H3
InChIKeyBRBFQHNYYHTKFI-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-ethylphenyl)methyl]piperidin-4-one
CID 11959577
1-[(3,5-dichlorophenyl)methyl]piperidin-4-one
CID 11959623
1-benzylpiperidin-4-one;butane
CID 70571840
1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 12641830
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[(3,5-difluorophenyl)methyl]piperidin-4-one
CID 23218606
(2S)-4-[(4-chloro-3-methylphenyl)methyl]-N-methylmorpholin-2-amine
CID 68963378
11-benzyl-7-[(4-chloro-3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 134528553
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
1-chloro-4-(chloromethyl)-2-methylbenzene
CID 524342

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one?
The IUPAC name of 1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one (CID 59534346) is 1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one?
The canonical SMILES for 1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one is Cc1cc(CN2CCC(=O)CC2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one?
The InChIKey is BRBFQHNYYHTKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-10-8-11(2-3-13(10)14)9-15-6-4-12(16)5-7-15/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one?
1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one has a molecular weight of 237.73 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one is sourced from PubChem (CID 59534346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).