1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine

C15H25FN2S — CID 112657564

IUPAC1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine
SMILESCCC(CSC)N(C)C(c1ccc(F)cc1)C(C)N
InChIInChI=1S/C15H25FN2S/c1-5-14(10-19-4)18(3)15(11(2)17)12-6-8-13(16)9-7-12/h6-9,11,14-15H,5,10,17H2,1-4H3
InChIKeyHFQWCHPMEDVBEL-UHFFFAOYSA-N
MW284.44 g/mol
LogP3.29
Rot. Bonds7

About 1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine

1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine (PubChem CID 112657564) has the molecular formula C15H25FN2S and a molecular weight of 284.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine
PubChem CID112657564
Molecular FormulaC15H25FN2S
Molecular Weight284.44 g/mol
Exact Mass284.17
IUPAC Name1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine
SMILESCCC(CSC)N(C)C(c1ccc(F)cc1)C(C)N
InChIInChI=1S/C15H25FN2S/c1-5-14(10-19-4)18(3)15(11(2)17)12-6-8-13(16)9-7-12/h6-9,11,14-15H,5,10,17H2,1-4H3
InChIKeyHFQWCHPMEDVBEL-UHFFFAOYSA-N
XLogP3.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine?
The IUPAC name of 1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine (CID 112657564) is 1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine is CCC(CSC)N(C)C(c1ccc(F)cc1)C(C)N.
What is the InChIKey of 1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine?
The InChIKey is HFQWCHPMEDVBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2S/c1-5-14(10-19-4)18(3)15(11(2)17)12-6-8-13(16)9-7-12/h6-9,11,14-15H,5,10,17H2,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine?
1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine has a molecular weight of 284.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine is sourced from PubChem (CID 112657564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).