1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine

C15H25NS — CID 64665486

IUPAC1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(SCCC(C)(C)C)c1
InChIInChI=1S/C15H25NS/c1-12(16-5)13-7-6-8-14(11-13)17-10-9-15(2,3)4/h6-8,11-12,16H,9-10H2,1-5H3
InChIKeyWAUUNMZLTURNKN-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.50
Rot. Bonds5

About 1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine

1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 64665486) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
PubChem CID64665486
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(SCCC(C)(C)C)c1
InChIInChI=1S/C15H25NS/c1-12(16-5)13-7-6-8-14(11-13)17-10-9-15(2,3)4/h6-8,11-12,16H,9-10H2,1-5H3
InChIKeyWAUUNMZLTURNKN-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64667020
N-methyl-1-(3-pentylsulfanylphenyl)ethanamine
CID 64663527
4-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 64661544
N-methyl-1-(3-nonylsulfanylphenyl)ethanamine
CID 64664208
N-methyl-1-[3-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanamine
CID 64661334
2,3-dimethyl-1-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-2-ol
CID 114497016
N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine
CID 106458178
1-[3-[2-(2-methoxyethoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 64663152
N-methyl-1-(3-propan-2-ylsulfanylphenyl)ethanamine
CID 64663343
1-[3-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 103184258
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
1-(3-but-2-enylsulfanylphenyl)-N-methylethanamine
CID 77055277

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine (CID 64665486) is 1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine is CNC(C)c1cccc(SCCC(C)(C)C)c1.
What is the InChIKey of 1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is WAUUNMZLTURNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-12(16-5)13-7-6-8-14(11-13)17-10-9-15(2,3)4/h6-8,11-12,16H,9-10H2,1-5H3.
What are the key properties of 1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine?
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 251.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 64665486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).