1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C15H20ClFN2O — CID 114960452

IUPAC1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESCC1CCN(C(=O)Cc2c(F)cccc2Cl)CC1CN
InChIInChI=1S/C15H20ClFN2O/c1-10-5-6-19(9-11(10)8-18)15(20)7-12-13(16)3-2-4-14(12)17/h2-4,10-11H,5-9,18H2,1H3
InChIKeyHMUXRPNFOJAAQW-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.46
Rot. Bonds3

About 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 114960452) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID114960452
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESCC1CCN(C(=O)Cc2c(F)cccc2Cl)CC1CN
InChIInChI=1S/C15H20ClFN2O/c1-10-5-6-19(9-11(10)8-18)15(20)7-12-13(16)3-2-4-14(12)17/h2-4,10-11H,5-9,18H2,1H3
InChIKeyHMUXRPNFOJAAQW-UHFFFAOYSA-N
XLogP2.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155494157
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 114960255
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
2-(2,6-difluorophenyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114510031
2-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746530
1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone
CID 114682990
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 106838886
1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 80660364
2-(2-chloro-6-fluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493667
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124761260

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 114960452) is 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is CC1CCN(C(=O)Cc2c(F)cccc2Cl)CC1CN.
What is the InChIKey of 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is HMUXRPNFOJAAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-10-5-6-19(9-11(10)8-18)15(20)7-12-13(16)3-2-4-14(12)17/h2-4,10-11H,5-9,18H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 298.79 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 114960452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).