4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide

C12H17F2N3O — CID 165405448

IUPAC4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide
SMILESCN(C)[C@H](CN)Cc1ccc(C(N)=O)c(F)c1F
InChIInChI=1S/C12H17F2N3O/c1-17(2)8(6-15)5-7-3-4-9(12(16)18)11(14)10(7)13/h3-4,8H,5-6,15H2,1-2H3,(H2,16,18)/t8-/m0/s1
InChIKeyUKMHSGWTWLHPLO-QMMMGPOBSA-N
MW257.28 g/mol
LogP0.50
Rot. Bonds5

About 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide

4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide (PubChem CID 165405448) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide
PubChem CID165405448
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide
SMILESCN(C)[C@H](CN)Cc1ccc(C(N)=O)c(F)c1F
InChIInChI=1S/C12H17F2N3O/c1-17(2)8(6-15)5-7-3-4-9(12(16)18)11(14)10(7)13/h3-4,8H,5-6,15H2,1-2H3,(H2,16,18)/t8-/m0/s1
InChIKeyUKMHSGWTWLHPLO-QMMMGPOBSA-N
XLogP0.50
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-N,3-dimethylbenzamide
CID 166025377
3-[2-(dimethylamino)propyl]-2-fluorobenzamide
CID 175982986
4-[3-amino-2-(dimethylamino)propyl]-N,3-dimethylbenzamide
CID 165405062
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid
CID 167615053
1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one
CID 167647946
2,3-difluoro-4-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]benzamide
CID 141369270
4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide
CID 165405492
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide
CID 165405080
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide
CID 174189071
3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide
CID 166025434
3-fluoro-2,4-dimethylbenzamide
CID 119006165

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide?
The IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide (CID 165405448) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide.
What is the SMILES notation for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide?
The canonical SMILES for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide is CN(C)[C@H](CN)Cc1ccc(C(N)=O)c(F)c1F.
What is the InChIKey of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide?
The InChIKey is UKMHSGWTWLHPLO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-17(2)8(6-15)5-7-3-4-9(12(16)18)11(14)10(7)13/h3-4,8H,5-6,15H2,1-2H3,(H2,16,18)/t8-/m0/s1.
What are the key properties of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide?
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide has a molecular weight of 257.28 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide is sourced from PubChem (CID 165405448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).