N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine

C17H28FNS — CID 107750819

IUPACN-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(F)c(C)cc1SCC(C)CC
InChIInChI=1S/C17H28FNS/c1-6-8-19-14(5)15-10-16(18)13(4)9-17(15)20-11-12(3)7-2/h9-10,12,14,19H,6-8,11H2,1-5H3
InChIKeyCFICXIYXFJRKRV-UHFFFAOYSA-N
MW297.48 g/mol
LogP5.33
Rot. Bonds8

About N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine

N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine (PubChem CID 107750819) has the molecular formula C17H28FNS and a molecular weight of 297.48 g/mol. Its IUPAC name is N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
PubChem CID107750819
Molecular FormulaC17H28FNS
Molecular Weight297.48 g/mol
Exact Mass297.19
IUPAC NameN-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(F)c(C)cc1SCC(C)CC
InChIInChI=1S/C17H28FNS/c1-6-8-19-14(5)15-10-16(18)13(4)9-17(15)20-11-12(3)7-2/h9-10,12,14,19H,6-8,11H2,1-5H3
InChIKeyCFICXIYXFJRKRV-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-1-(5-fluoro-4-methyl-2-pentylsulfanylphenyl)ethanamine
CID 107750671
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
N-ethyl-1-[5-fluoro-4-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine
CID 107750762
N-[1-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 24705464
1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine
CID 81044916
N-[1-[3-(4-fluoro-3-methylphenyl)phenyl]ethyl]propan-1-amine
CID 63424482
N-[1-(4-ethylsulfanyl-3-fluorophenyl)ethyl]propan-1-amine
CID 43286080
3-methyl-N-propyl-1-(2,4,5-trifluorophenyl)pentan-1-amine
CID 103302896
1-(3-fluoro-4-methylphenyl)-2-methyl-3-methylsulfanyl-N-propylpropan-1-amine
CID 114222098
1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethylethanamine
CID 81045762
1-[4-fluoro-5-methyl-2-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol
CID 103356505
1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine
CID 105000633

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine (CID 107750819) is N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(F)c(C)cc1SCC(C)CC.
What is the InChIKey of N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine?
The InChIKey is CFICXIYXFJRKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNS/c1-6-8-19-14(5)15-10-16(18)13(4)9-17(15)20-11-12(3)7-2/h9-10,12,14,19H,6-8,11H2,1-5H3.
What are the key properties of N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine?
N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine has a molecular weight of 297.48 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-4-methyl-2-(2-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 107750819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).