2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline

C14H22F2N2S — CID 112662211

IUPAC2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline
SMILESCCCNCc1cc(F)c(N(C)CCSC)c(F)c1
InChIInChI=1S/C14H22F2N2S/c1-4-5-17-10-11-8-12(15)14(13(16)9-11)18(2)6-7-19-3/h8-9,17H,4-7,10H2,1-3H3
InChIKeyOIWHLGALYUTXRI-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.26
Rot. Bonds8

About 2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline

2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline (PubChem CID 112662211) has the molecular formula C14H22F2N2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline.

Molecular Properties

Compound Name2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline
PubChem CID112662211
Molecular FormulaC14H22F2N2S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline
SMILESCCCNCc1cc(F)c(N(C)CCSC)c(F)c1
InChIInChI=1S/C14H22F2N2S/c1-4-5-17-10-11-8-12(15)14(13(16)9-11)18(2)6-7-19-3/h8-9,17H,4-7,10H2,1-3H3
InChIKeyOIWHLGALYUTXRI-UHFFFAOYSA-N
XLogP3.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N-ethyl-2,6-difluoro-4-(propylaminomethyl)aniline
CID 55146589
N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
CID 79891944
4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115986265
2-[2-fluoro-N-methyl-4-(propylaminomethyl)anilino]ethanol
CID 54879383
2-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-N,N-dimethylacetamide
CID 79891359
N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116615145
5-(propylaminomethyl)benzene-1,2,3-triol
CID 160666536
2,6-difluoro-4-[(octylamino)methyl]phenol
CID 115566997
N-[(3,5-difluoro-4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 79892254
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
methyl 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propanoate
CID 79892021

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline?
The IUPAC name of 2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline (CID 112662211) is 2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline.
What is the SMILES notation for 2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline?
The canonical SMILES for 2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline is CCCNCc1cc(F)c(N(C)CCSC)c(F)c1.
What is the InChIKey of 2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline?
The InChIKey is OIWHLGALYUTXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2S/c1-4-5-17-10-11-8-12(15)14(13(16)9-11)18(2)6-7-19-3/h8-9,17H,4-7,10H2,1-3H3.
What are the key properties of 2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline?
2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline has a molecular weight of 288.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline is sourced from PubChem (CID 112662211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).