1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one

C17H24FNO — CID 172589028

IUPAC1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one
SMILESCCC(=O)c1cc(CNCC2CCC2)cc(F)c1CC
InChIInChI=1S/C17H24FNO/c1-3-14-15(17(20)4-2)8-13(9-16(14)18)11-19-10-12-6-5-7-12/h8-9,12,19H,3-7,10-11H2,1-2H3
InChIKeyCXCFKZHBGOAQDA-UHFFFAOYSA-N
MW277.38 g/mol
LogP3.87
Rot. Bonds7

About 1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one

1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one (PubChem CID 172589028) has the molecular formula C17H24FNO and a molecular weight of 277.38 g/mol. Its IUPAC name is 1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one
PubChem CID172589028
Molecular FormulaC17H24FNO
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one
SMILESCCC(=O)c1cc(CNCC2CCC2)cc(F)c1CC
InChIInChI=1S/C17H24FNO/c1-3-14-15(17(20)4-2)8-13(9-16(14)18)11-19-10-12-6-5-7-12/h8-9,12,19H,3-7,10-11H2,1-2H3
InChIKeyCXCFKZHBGOAQDA-UHFFFAOYSA-N
XLogP3.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one
CID 172588988
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
CID 106699700
1-(4-ethylcyclohexyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 63451508
1-[3-(difluoromethyl)-2-ethyl-5-(propylaminomethyl)phenyl]propan-1-one
CID 172589183
1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
CID 172589008
N-[(3,5-dimethylphenyl)methyl]-1-[3-[[(3,5-dimethylphenyl)methylamino]methyl]cyclohexyl]methanamine
CID 46231501
2,6-difluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]phenol
CID 79831125
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
N-(cyclopropylmethyl)-2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]acetamide
CID 79882213
N-[(4-chloro-3-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 63423058
1-(3-chlorocyclohexyl)-N-[(3,5-difluorophenyl)methyl]methanamine
CID 114146428
1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
CID 43775196

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one?
The IUPAC name of 1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one (CID 172589028) is 1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one.
What is the SMILES notation for 1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one?
The canonical SMILES for 1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one is CCC(=O)c1cc(CNCC2CCC2)cc(F)c1CC.
What is the InChIKey of 1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one?
The InChIKey is CXCFKZHBGOAQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO/c1-3-14-15(17(20)4-2)8-13(9-16(14)18)11-19-10-12-6-5-7-12/h8-9,12,19H,3-7,10-11H2,1-2H3.
What are the key properties of 1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one?
1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one has a molecular weight of 277.38 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one is sourced from PubChem (CID 172589028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).