1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone

C15H20F2N2O — CID 114960255

IUPAC1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone
SMILESCC1CCN(C(=O)Cc2cccc(F)c2F)CC1CN
InChIInChI=1S/C15H20F2N2O/c1-10-5-6-19(9-12(10)8-18)14(20)7-11-3-2-4-13(16)15(11)17/h2-4,10,12H,5-9,18H2,1H3
InChIKeyAMQISEPAHCBXBV-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.95
Rot. Bonds3

About 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone

1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone (PubChem CID 114960255) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone
PubChem CID114960255
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone
SMILESCC1CCN(C(=O)Cc2cccc(F)c2F)CC1CN
InChIInChI=1S/C15H20F2N2O/c1-10-5-6-19(9-12(10)8-18)14(20)7-11-3-2-4-13(16)15(11)17/h2-4,10,12H,5-9,18H2,1H3
InChIKeyAMQISEPAHCBXBV-UHFFFAOYSA-N
XLogP1.95
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 114960452
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 81469146
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride
CID 119934481
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
1-(4-amino-3-methylpiperidin-1-yl)-2-(2-fluorophenyl)ethanone;hydrochloride
CID 119260930
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 103440872
2-(2,6-difluorophenyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114510031
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-3,3-dimethylbutan-1-one
CID 114960628
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-fluorobenzamide
CID 114961745
2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone
CID 131947333
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 114960673
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 120805703

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone (CID 114960255) is 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone is CC1CCN(C(=O)Cc2cccc(F)c2F)CC1CN.
What is the InChIKey of 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone?
The InChIKey is AMQISEPAHCBXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-10-5-6-19(9-12(10)8-18)14(20)7-11-3-2-4-13(16)15(11)17/h2-4,10,12H,5-9,18H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone?
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone has a molecular weight of 282.33 g/mol, XLogP of 1.95, 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-(2,3-difluorophenyl)ethanone is sourced from PubChem (CID 114960255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).