1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine

C13H20BrNS — CID 107750896

IUPAC1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
SMILESCC(C)CCSc1ccc(Br)cc1C(C)N
InChIInChI=1S/C13H20BrNS/c1-9(2)6-7-16-13-5-4-11(14)8-12(13)10(3)15/h4-5,8-10H,6-7,15H2,1-3H3
InChIKeyXFQFBJHLBNKSFX-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.61
Rot. Bonds5

About 1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine

1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine (PubChem CID 107750896) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
PubChem CID107750896
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
SMILESCC(C)CCSc1ccc(Br)cc1C(C)N
InChIInChI=1S/C13H20BrNS/c1-9(2)6-7-16-13-5-4-11(14)8-12(13)10(3)15/h4-5,8-10H,6-7,15H2,1-3H3
InChIKeyXFQFBJHLBNKSFX-UHFFFAOYSA-N
XLogP4.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750897
1-(5-bromo-2-butylsulfanylphenyl)ethanamine
CID 82969612
1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750875
3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol
CID 82969710
1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 82969994
4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761228
(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750903
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898
3-fluoro-4-(3-methylbutylsulfanyl)aniline
CID 43303733
1-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]ethanamine
CID 43345405
(1S)-1-(5-bromo-2-iodophenyl)ethanamine
CID 130737837
1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969842

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine (CID 107750896) is 1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine is CC(C)CCSc1ccc(Br)cc1C(C)N.
What is the InChIKey of 1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine?
The InChIKey is XFQFBJHLBNKSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-9(2)6-7-16-13-5-4-11(14)8-12(13)10(3)15/h4-5,8-10H,6-7,15H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine?
1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine has a molecular weight of 302.28 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 107750896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).