3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

C16H17BrClNOS — CID 43689308

IUPAC3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCOc1c(Br)cc(Cl)cc1NC(C)c1ccc(SC)cc1
InChIInChI=1S/C16H17BrClNOS/c1-10(11-4-6-13(21-3)7-5-11)19-15-9-12(18)8-14(17)16(15)20-2/h4-10,19H,1-3H3
InChIKeyDAGJNWNVRANYNC-UHFFFAOYSA-N
MW386.74 g/mol
LogP6.01
Rot. Bonds5

About 3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (PubChem CID 43689308) has the molecular formula C16H17BrClNOS and a molecular weight of 386.74 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
PubChem CID43689308
Molecular FormulaC16H17BrClNOS
Molecular Weight386.74 g/mol
Exact Mass384.99
IUPAC Name3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCOc1c(Br)cc(Cl)cc1NC(C)c1ccc(SC)cc1
InChIInChI=1S/C16H17BrClNOS/c1-10(11-4-6-13(21-3)7-5-11)19-15-9-12(18)8-14(17)16(15)20-2/h4-10,19H,1-3H3
InChIKeyDAGJNWNVRANYNC-UHFFFAOYSA-N
XLogP6.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.74
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43689304
3-bromo-5-chloro-N-[1-(4-ethylphenyl)ethyl]-2-methoxyaniline
CID 43689329
1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene
CID 79217991
3-bromo-5-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-methoxyaniline
CID 83117200
3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43739008
3-bromo-5-chloro-2-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613331
3-bromo-5-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methoxyaniline
CID 63752106
4-methoxy-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 62868006
3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 104776069
3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 107629620
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
CID 43686042
2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83075597

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (CID 43689308) is 3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is COc1c(Br)cc(Cl)cc1NC(C)c1ccc(SC)cc1.
What is the InChIKey of 3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The InChIKey is DAGJNWNVRANYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNOS/c1-10(11-4-6-13(21-3)7-5-11)19-15-9-12(18)8-14(17)16(15)20-2/h4-10,19H,1-3H3.
What are the key properties of 3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline has a molecular weight of 386.74 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-methoxy-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is sourced from PubChem (CID 43689308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).