3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline

C15H16BrNOS — CID 79140891

IUPAC3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
SMILESCOc1ccc(Br)cc1CSc1cc(N)ccc1C
InChIInChI=1S/C15H16BrNOS/c1-10-3-5-13(17)8-15(10)19-9-11-7-12(16)4-6-14(11)18-2/h3-8H,9,17H2,1-2H3
InChIKeyMLJWMKJXEWVEGQ-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.64
Rot. Bonds4

About 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline (PubChem CID 79140891) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
PubChem CID79140891
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
SMILESCOc1ccc(Br)cc1CSc1cc(N)ccc1C
InChIInChI=1S/C15H16BrNOS/c1-10-3-5-13(17)8-15(10)19-9-11-7-12(16)4-6-14(11)18-2/h3-8H,9,17H2,1-2H3
InChIKeyMLJWMKJXEWVEGQ-UHFFFAOYSA-N
XLogP4.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline
CID 79133877
5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43305831
6-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 54971788
3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline
CID 43305207
4-[(5-bromo-2-methoxyphenyl)methyl]aniline
CID 116925979
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline
CID 79127474
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837
4-bromo-3-[(5-bromo-2-methoxyphenyl)methoxy]aniline
CID 103008574
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303307
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline (CID 79140891) is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline is COc1ccc(Br)cc1CSc1cc(N)ccc1C.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline?
The InChIKey is MLJWMKJXEWVEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-10-3-5-13(17)8-15(10)19-9-11-7-12(16)4-6-14(11)18-2/h3-8H,9,17H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline?
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline has a molecular weight of 338.27 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79140891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).