2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine

C11H16BrNS — CID 105424605

IUPAC2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine
SMILESCSc1ccc(C(C)(C)CN)cc1Br
InChIInChI=1S/C11H16BrNS/c1-11(2,7-13)8-4-5-10(14-3)9(12)6-8/h4-6H,7,13H2,1-3H3
InChIKeyWFMPXXPJDPMMOX-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.41
Rot. Bonds3

About 2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine

2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine (PubChem CID 105424605) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine
PubChem CID105424605
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine
SMILESCSc1ccc(C(C)(C)CN)cc1Br
InChIInChI=1S/C11H16BrNS/c1-11(2,7-13)8-4-5-10(14-3)9(12)6-8/h4-6H,7,13H2,1-3H3
InChIKeyWFMPXXPJDPMMOX-UHFFFAOYSA-N
XLogP3.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine (CID 105424605) is 2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine is CSc1ccc(C(C)(C)CN)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine?
The InChIKey is WFMPXXPJDPMMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-11(2,7-13)8-4-5-10(14-3)9(12)6-8/h4-6H,7,13H2,1-3H3.
What are the key properties of 2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine?
2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine has a molecular weight of 274.23 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylsulfanylphenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 105424605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).