2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine

C15H22F3NOS — CID 63476546

IUPAC2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
SMILESCC(C)CCOCCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NOS/c1-12(2)7-9-20-10-8-19-11-13-3-5-14(6-4-13)21-15(16,17)18/h3-6,12,19H,7-11H2,1-2H3
InChIKeyIJXHVJKENVXKMS-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.45
Rot. Bonds9

About 2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine

2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 63476546) has the molecular formula C15H22F3NOS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID63476546
Molecular FormulaC15H22F3NOS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
SMILESCC(C)CCOCCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NOS/c1-12(2)7-9-20-10-8-19-11-13-3-5-14(6-4-13)21-15(16,17)18/h3-6,12,19H,7-11H2,1-2H3
InChIKeyIJXHVJKENVXKMS-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 43590781
5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
CID 115324925
N-[(4-tert-butylphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 63477065
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 113263640
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115757686
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 61483916
2-methoxy-N-[[4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 63063741
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
2-(3-methylbutoxy)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 66397924

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine (CID 63476546) is 2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine is CC(C)CCOCCNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is IJXHVJKENVXKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NOS/c1-12(2)7-9-20-10-8-19-11-13-3-5-14(6-4-13)21-15(16,17)18/h3-6,12,19H,7-11H2,1-2H3.
What are the key properties of 2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 321.41 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 63476546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).