N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine

C15H23F3N2S — CID 43295528

IUPACN-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
SMILESCCC(C)CN(C)C(CN)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H23F3N2S/c1-4-11(2)10-20(3)14(9-19)12-5-7-13(8-6-12)21-15(16,17)18/h5-8,11,14H,4,9-10,19H2,1-3H3
InChIKeyCOSFFBVENDCVBB-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.28
Rot. Bonds7

About N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine

N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine (PubChem CID 43295528) has the molecular formula C15H23F3N2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
PubChem CID43295528
Molecular FormulaC15H23F3N2S
Molecular Weight320.42 g/mol
Exact Mass320.15
IUPAC NameN-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
SMILESCCC(C)CN(C)C(CN)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H23F3N2S/c1-4-11(2)10-20(3)14(9-19)12-5-7-13(8-6-12)21-15(16,17)18/h5-8,11,14H,4,9-10,19H2,1-3H3
InChIKeyCOSFFBVENDCVBB-UHFFFAOYSA-N
XLogP4.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 21978439
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CID 44613576
2-N-(n-Propyl)amino-1-(4-methylthiophenyl)butane
CID 44613577
Flutiorex
CID 173669
2-N-(Isopropyl)amino-1-(4-methylthiophenyl)butane
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CID 11957137
N,N-dimethyl-N'-[4-(methylthio)benzyl]-1,3-propanediamine dihydrochloride
CID 12004664
2-N-(Isopropyl)amino-1-(4-methylthiophenyl)propane
CID 44613065
N-[4-(Methylthio)benzyl]quinuclidin-3-amine
CID 667079
N-[4-(Methylthio)benzyl]cyclopropanamine hydrochloride
CID 11957126
1-phenyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 28435445

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine (CID 43295528) is N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine is CCC(C)CN(C)C(CN)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine?
The InChIKey is COSFFBVENDCVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2S/c1-4-11(2)10-20(3)14(9-19)12-5-7-13(8-6-12)21-15(16,17)18/h5-8,11,14H,4,9-10,19H2,1-3H3.
What are the key properties of N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine?
N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine has a molecular weight of 320.42 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylbutyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 43295528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).