3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

C16H18BrNS — CID 107629620

IUPAC3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCSc1ccc(C(C)Nc2cccc(Br)c2C)cc1
InChIInChI=1S/C16H18BrNS/c1-11-15(17)5-4-6-16(11)18-12(2)13-7-9-14(19-3)10-8-13/h4-10,12,18H,1-3H3
InChIKeyOHNQDWPJWJZRTF-UHFFFAOYSA-N
MW336.30 g/mol
LogP5.65
Rot. Bonds4

About 3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (PubChem CID 107629620) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
PubChem CID107629620
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC Name3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCSc1ccc(C(C)Nc2cccc(Br)c2C)cc1
InChIInChI=1S/C16H18BrNS/c1-11-15(17)5-4-6-16(11)18-12(2)13-7-9-14(19-3)10-8-13/h4-10,12,18H,1-3H3
InChIKeyOHNQDWPJWJZRTF-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The IUPAC name of 3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (CID 107629620) is 3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is CSc1ccc(C(C)Nc2cccc(Br)c2C)cc1.
What is the InChIKey of 3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The InChIKey is OHNQDWPJWJZRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS/c1-11-15(17)5-4-6-16(11)18-12(2)13-7-9-14(19-3)10-8-13/h4-10,12,18H,1-3H3.
What are the key properties of 3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline has a molecular weight of 336.30 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is sourced from PubChem (CID 107629620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).