1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one

C15H20F2N2O — CID 107522728

IUPAC1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one
SMILESCC1CCC(=O)N(CC(N)c2ccc(F)cc2F)CC1
InChIInChI=1S/C15H20F2N2O/c1-10-2-5-15(20)19(7-6-10)9-14(18)12-4-3-11(16)8-13(12)17/h3-4,8,10,14H,2,5-7,9,18H2,1H3
InChIKeyPTMYUDBJXBJAEI-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.61
Rot. Bonds3

About 1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one

1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one (PubChem CID 107522728) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one.

Molecular Properties

Compound Name1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one
PubChem CID107522728
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one
SMILESCC1CCC(=O)N(CC(N)c2ccc(F)cc2F)CC1
InChIInChI=1S/C15H20F2N2O/c1-10-2-5-15(20)19(7-6-10)9-14(18)12-4-3-11(16)8-13(12)17/h3-4,8,10,14H,2,5-7,9,18H2,1H3
InChIKeyPTMYUDBJXBJAEI-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-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-[2-amino-2-(2,4-difluorophenyl)ethyl]-4-methylpiperazine-2,5-dione
CID 107522881
1-[(2-amino-4-fluorophenyl)methyl]-5-methylazepan-2-one
CID 64770583
1-[2-amino-2-(2,4-difluorophenyl)ethyl]-4-propylpyrrolidin-2-one
CID 107523045
1-(2,4-difluorophenyl)-2-(2,3-dimethylpiperidin-1-yl)ethanamine
CID 107520774
1-(2,4-difluorophenyl)-2-(4-ethylazepan-1-yl)ethanamine
CID 107521390
1-(2,4-difluorophenyl)-2-(4-ethylpiperazin-1-yl)ethanamine
CID 16785018
2-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanamine
CID 107520191
1-(2,4-difluorophenyl)-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanamine
CID 107520324
1-(2,4-difluorophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanamine
CID 107522072
1-(2,4-difluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine
CID 107521734
2-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetic acid
CID 84747093
1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethanamine
CID 16643559

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one?
The IUPAC name of 1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one (CID 107522728) is 1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one.
What is the SMILES notation for 1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one?
The canonical SMILES for 1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one is CC1CCC(=O)N(CC(N)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one?
The InChIKey is PTMYUDBJXBJAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-10-2-5-15(20)19(7-6-10)9-14(18)12-4-3-11(16)8-13(12)17/h3-4,8,10,14H,2,5-7,9,18H2,1H3.
What are the key properties of 1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one?
1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one has a molecular weight of 282.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-methylazepan-2-one is sourced from PubChem (CID 107522728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).