1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine

C13H20BrNS — CID 107761626

IUPAC1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Br)cc1SC(C)C(C)C
InChIInChI=1S/C13H20BrNS/c1-9(2)10(3)16-13-7-12(14)6-5-11(13)8-15-4/h5-7,9-10,15H,8H2,1-4H3
InChIKeyVSGAAHAKKPSZBH-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.31
Rot. Bonds5

About 1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine

1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine (PubChem CID 107761626) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine
PubChem CID107761626
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Br)cc1SC(C)C(C)C
InChIInChI=1S/C13H20BrNS/c1-9(2)10(3)16-13-7-12(14)6-5-11(13)8-15-4/h5-7,9-10,15H,8H2,1-4H3
InChIKeyVSGAAHAKKPSZBH-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 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 ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-ethylsulfanylphenyl)-N-methylmethanamine
CID 63805885
N-methyl-1-[2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine
CID 107761549
1-(4-bromo-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 63805212
1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine
CID 107761489
1-[4-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-N-methylmethanamine
CID 63809493
3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772227
1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63809929
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
1-(4-bromo-2-pyrazin-2-ylsulfanylphenyl)-N-methylmethanamine
CID 63809878
ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809447
5-bromo-N,N-dimethyl-2-(methylaminomethyl)aniline
CID 43281259
5-bromo-N-butan-2-yl-N-methyl-2-(methylaminomethyl)aniline
CID 43281950

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine (CID 107761626) is 1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine is CNCc1ccc(Br)cc1SC(C)C(C)C.
What is the InChIKey of 1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine?
The InChIKey is VSGAAHAKKPSZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-9(2)10(3)16-13-7-12(14)6-5-11(13)8-15-4/h5-7,9-10,15H,8H2,1-4H3.
What are the key properties of 1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine?
1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine has a molecular weight of 302.28 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 107761626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).