1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one

C15H23FN2O — CID 167647946

IUPAC1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(C[C@@H](CN)N(C)C)cc1F
InChIInChI=1S/C15H23FN2O/c1-4-5-15(19)13-7-6-11(9-14(13)16)8-12(10-17)18(2)3/h6-7,9,12H,4-5,8,10,17H2,1-3H3/t12-/m0/s1
InChIKeyOAKQOGWQTREWKH-LBPRGKRZSA-N
MW266.36 g/mol
LogP2.24
Rot. Bonds7

About 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one

1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one (PubChem CID 167647946) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one
PubChem CID167647946
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC Name1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(C[C@@H](CN)N(C)C)cc1F
InChIInChI=1S/C15H23FN2O/c1-4-5-15(19)13-7-6-11(9-14(13)16)8-12(10-17)18(2)3/h6-7,9,12H,4-5,8,10,17H2,1-3H3/t12-/m0/s1
InChIKeyOAKQOGWQTREWKH-LBPRGKRZSA-N
XLogP2.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-4-methylphenyl)butan-1-one
CID 83957348
4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide
CID 165405492
3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one
CID 19859591
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide
CID 165405448
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)-N,N-dimethylpropanamide
CID 62122108
4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide
CID 139568894
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167556170
2-(aminomethyl)-3-(3,4-difluorophenyl)-N,N-dimethylpropanamide
CID 55034945
4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluorophenol
CID 165405452
2-fluoro-4-propylbenzamide
CID 175786906

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one?
The IUPAC name of 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one (CID 167647946) is 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one.
What is the SMILES notation for 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one?
The canonical SMILES for 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one is CCCC(=O)c1ccc(C[C@@H](CN)N(C)C)cc1F.
What is the InChIKey of 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one?
The InChIKey is OAKQOGWQTREWKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-4-5-15(19)13-7-6-11(9-14(13)16)8-12(10-17)18(2)3/h6-7,9,12H,4-5,8,10,17H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one?
1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one has a molecular weight of 266.36 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one is sourced from PubChem (CID 167647946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).