N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide

C14H22FN3OS — CID 115985452

IUPACN-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide
SMILESCSCC(C)N(C)CCC(=O)Nc1ccc(F)cc1N
InChIInChI=1S/C14H22FN3OS/c1-10(9-20-3)18(2)7-6-14(19)17-13-5-4-11(15)8-12(13)16/h4-5,8,10H,6-7,9,16H2,1-3H3,(H,17,19)
InChIKeyFKXSJHNFKGMNET-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.42
Rot. Bonds7

About N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide

N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide (PubChem CID 115985452) has the molecular formula C14H22FN3OS and a molecular weight of 299.41 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide
PubChem CID115985452
Molecular FormulaC14H22FN3OS
Molecular Weight299.41 g/mol
Exact Mass299.15
IUPAC NameN-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide
SMILESCSCC(C)N(C)CCC(=O)Nc1ccc(F)cc1N
InChIInChI=1S/C14H22FN3OS/c1-10(9-20-3)18(2)7-6-14(19)17-13-5-4-11(15)8-12(13)16/h4-5,8,10H,6-7,9,16H2,1-3H3,(H,17,19)
InChIKeyFKXSJHNFKGMNET-UHFFFAOYSA-N
XLogP2.42
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-4-fluorophenyl)-3-[methyl(propan-2-yl)amino]propanamide
CID 16795601
N-(2-amino-4-fluorophenyl)-3-(dimethylamino)propanamide
CID 16790935
N-(2-amino-4-fluorophenyl)-4-[methyl(pentan-2-yl)amino]butanamide
CID 43571694
N-(2-amino-4-fluorophenyl)-3-[1-cyclopropylethyl(methyl)amino]propanamide
CID 43568695
N-(2-amino-4-fluorophenyl)-4-methylpentanamide
CID 28776827
N-(3-amino-2-methylphenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide
CID 115985430
N-(2-amino-4-fluorophenyl)-2-[methyl-[3-(methylamino)-3-oxopropyl]amino]propanamide
CID 106914617
N-(2-amino-4-fluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 60890403
N-(2-amino-4-fluorophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982231
N-(2-amino-4-fluorophenyl)-3-[5-hydroxypentyl(methyl)amino]propanamide
CID 107198146
N-(2-amino-4-chlorophenyl)-3-[methyl(pentan-2-yl)amino]propanamide
CID 43571687
N-(2-amino-4-fluorophenyl)-4-[methoxy(methyl)amino]butanamide
CID 43627663

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide (CID 115985452) is N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide is CSCC(C)N(C)CCC(=O)Nc1ccc(F)cc1N.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide?
The InChIKey is FKXSJHNFKGMNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3OS/c1-10(9-20-3)18(2)7-6-14(19)17-13-5-4-11(15)8-12(13)16/h4-5,8,10H,6-7,9,16H2,1-3H3,(H,17,19).
What are the key properties of N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide?
N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide has a molecular weight of 299.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide is sourced from PubChem (CID 115985452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).