2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine

C13H21NS — CID 64613225

IUPAC2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine
SMILESCCC(C)SCC(NC)c1ccccc1
InChIInChI=1S/C13H21NS/c1-4-11(2)15-10-13(14-3)12-8-6-5-7-9-12/h5-9,11,13-14H,4,10H2,1-3H3
InChIKeyWUTJAOWSZJUFFE-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.48
Rot. Bonds6

About 2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine

2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine (PubChem CID 64613225) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine
PubChem CID64613225
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine
SMILESCCC(C)SCC(NC)c1ccccc1
InChIInChI=1S/C13H21NS/c1-4-11(2)15-10-13(14-3)12-8-6-5-7-9-12/h5-9,11,13-14H,4,10H2,1-3H3
InChIKeyWUTJAOWSZJUFFE-UHFFFAOYSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfanyl-N-methyl-1-(4-phenylphenyl)ethanamine
CID 64614449
2-butan-2-ylsulfanyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 64613834
2-butan-2-ylsulfanyl-N-ethyl-1-phenylethanamine
CID 64613420
2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine
CID 65136489
2-butan-2-ylsulfanyl-N-methyl-1-(4-propan-2-yloxyphenyl)ethanamine
CID 64613215
2-butan-2-ylsulfanyl-N-methyl-1-(4-propoxyphenyl)ethanamine
CID 64613214
N-methyl-1-phenyl-2-propylsulfanylethanamine
CID 64613859
N-methyl-2-pentylsulfanyl-1-phenylethanamine
CID 107762924
2-butan-2-ylsulfanyl-N-methyl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 65136492
(1S)-N-methyl-1-phenylpentan-1-amine
CID 86314170
2-[2-(methylamino)-2-(4-propylphenyl)ethyl]sulfanylpropan-1-ol
CID 113374023
2-fluoro-N-methyl-1-phenylethanamine
CID 83815397

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine?
The IUPAC name of 2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine (CID 64613225) is 2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine.
What is the SMILES notation for 2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine?
The canonical SMILES for 2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine is CCC(C)SCC(NC)c1ccccc1.
What is the InChIKey of 2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine?
The InChIKey is WUTJAOWSZJUFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-11(2)15-10-13(14-3)12-8-6-5-7-9-12/h5-9,11,13-14H,4,10H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine?
2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine has a molecular weight of 223.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-N-methyl-1-phenylethanamine is sourced from PubChem (CID 64613225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).