1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine

C13H21NS — CID 107750875

IUPAC1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine
SMILESCC(C)CCSc1ccccc1C(C)N
InChIInChI=1S/C13H21NS/c1-10(2)8-9-15-13-7-5-4-6-12(13)11(3)14/h4-7,10-11H,8-9,14H2,1-3H3
InChIKeyVEIBMHYIJOGBDW-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.84
Rot. Bonds5

About 1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine

1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine (PubChem CID 107750875) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine
PubChem CID107750875
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine
SMILESCC(C)CCSc1ccccc1C(C)N
InChIInChI=1S/C13H21NS/c1-10(2)8-9-15-13-7-5-4-6-12(13)11(3)14/h4-7,10-11H,8-9,14H2,1-3H3
InChIKeyVEIBMHYIJOGBDW-UHFFFAOYSA-N
XLogP3.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750896
1-[4-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750897
1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine
CID 107750878
1-bromo-2-(3-methylbutylsulfanyl)benzene
CID 91658466
[2-(3-methylbutylsulfanyl)phenyl]methanol
CID 91658036
(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750903
3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol
CID 112678713
2-(3-methylbutylsulfanyl)-1-phenylethanamine
CID 107754777
(1R)-1-[2-(2-bromophenyl)sulfanylphenyl]ethanamine
CID 78938611
methyl 2-(3-methylbutylsulfanyl)benzoate
CID 91715638
4-(3-methylbutylsulfanyl)pyridin-3-amine
CID 43300026
(1R)-1-[2-(2-methylfuran-3-yl)sulfanylphenyl]ethanamine
CID 107780656

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine (CID 107750875) is 1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine is CC(C)CCSc1ccccc1C(C)N.
What is the InChIKey of 1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine?
The InChIKey is VEIBMHYIJOGBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10(2)8-9-15-13-7-5-4-6-12(13)11(3)14/h4-7,10-11H,8-9,14H2,1-3H3.
What are the key properties of 1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine?
1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine has a molecular weight of 223.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 107750875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).