2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline

C15H16BrNO2S — CID 43249092

IUPAC2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline
SMILESCOc1cc(CSc2ccccc2N)c(OC)cc1Br
InChIInChI=1S/C15H16BrNO2S/c1-18-13-8-11(16)14(19-2)7-10(13)9-20-15-6-4-3-5-12(15)17/h3-8H,9,17H2,1-2H3
InChIKeyWWBFCNWASUDXLC-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.34
Rot. Bonds5

About 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline

2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline (PubChem CID 43249092) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline
PubChem CID43249092
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline
SMILESCOc1cc(CSc2ccccc2N)c(OC)cc1Br
InChIInChI=1S/C15H16BrNO2S/c1-18-13-8-11(16)14(19-2)7-10(13)9-20-15-6-4-3-5-12(15)17/h3-8H,9,17H2,1-2H3
InChIKeyWWBFCNWASUDXLC-UHFFFAOYSA-N
XLogP4.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79128352
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
6-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 43301201
1-benzyl-4-bromo-2,5-dimethoxybenzene
CID 90014270
5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43305831
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine
CID 43249544
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline
CID 79143942
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 79518905
3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol
CID 103706018

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline (CID 43249092) is 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline is COc1cc(CSc2ccccc2N)c(OC)cc1Br.
What is the InChIKey of 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline?
The InChIKey is WWBFCNWASUDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-18-13-8-11(16)14(19-2)7-10(13)9-20-15-6-4-3-5-12(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline?
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline has a molecular weight of 354.27 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43249092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).