[5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine

C11H16BrNS — CID 114893794

IUPAC[5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine
SMILESCC(C)CSc1ccc(Br)cc1CN
InChIInChI=1S/C11H16BrNS/c1-8(2)7-14-11-4-3-10(12)5-9(11)6-13/h3-5,8H,6-7,13H2,1-2H3
InChIKeyPLXFMHCQXZCUBG-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.66
Rot. Bonds4

About [5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine

[5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine (PubChem CID 114893794) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is [5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine
PubChem CID114893794
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name[5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine
SMILESCC(C)CSc1ccc(Br)cc1CN
InChIInChI=1S/C11H16BrNS/c1-8(2)7-14-11-4-3-10(12)5-9(11)6-13/h3-5,8H,6-7,13H2,1-2H3
InChIKeyPLXFMHCQXZCUBG-UHFFFAOYSA-N
XLogP3.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine
CID 63082490
(4-bromo-2-ethylsulfanylphenyl)methanamine
CID 63805186
(5-bromo-2-methylphenyl)methanamine;hydrochloride
CID 75481848
[5-bromo-2-(2-chlorophenyl)sulfanylphenyl]methanamine
CID 114893814
[5-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanamine
CID 114893834
3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol
CID 114864970
[5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine
CID 114893865
(4-bromo-2-ethylphenyl)methanamine;ethane
CID 143720701
[5-bromo-2-(3-methylbutan-2-yloxy)phenyl]methanamine
CID 114889945
[4-bromo-2-(2-methylpropoxy)phenyl]methanamine
CID 115581634
[5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine
CID 114893842
[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine
CID 114893852

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine?
The IUPAC name of [5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine (CID 114893794) is [5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine?
The canonical SMILES for [5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine is CC(C)CSc1ccc(Br)cc1CN.
What is the InChIKey of [5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine?
The InChIKey is PLXFMHCQXZCUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-8(2)7-14-11-4-3-10(12)5-9(11)6-13/h3-5,8H,6-7,13H2,1-2H3.
What are the key properties of [5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine?
[5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine has a molecular weight of 274.23 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 114893794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).