[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone

C16H22ClNO — CID 106838914

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(C(C)Cl)CC2)c(C)c1
InChIInChI=1S/C16H22ClNO/c1-11-4-5-15(12(2)10-11)16(19)18-8-6-14(7-9-18)13(3)17/h4-5,10,13-14H,6-9H2,1-3H3
InChIKeyFZXGNYIEUXTNDA-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.78
Rot. Bonds2

About [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone

[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 106838914) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
PubChem CID106838914
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(C(C)Cl)CC2)c(C)c1
InChIInChI=1S/C16H22ClNO/c1-11-4-5-15(12(2)10-11)16(19)18-8-6-14(7-9-18)13(3)17/h4-5,10,13-14H,6-9H2,1-3H3
InChIKeyFZXGNYIEUXTNDA-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.78
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

[4-(1-chloroethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107673269
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 98523636
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone
CID 114028204
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 106838877
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 106838819
(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 107984073
[4-(1-aminoethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672038
1-(2,4-dimethylbenzoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 84546564
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
[4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 106839238
[4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 106838983

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone (CID 106838914) is [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCC(C(C)Cl)CC2)c(C)c1.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is FZXGNYIEUXTNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-11-4-5-15(12(2)10-11)16(19)18-8-6-14(7-9-18)13(3)17/h4-5,10,13-14H,6-9H2,1-3H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone?
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 279.81 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 106838914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).