5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline

C14H15BrN2S — CID 10336293

IUPAC5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
SMILESCNCc1ccccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C14H15BrN2S/c1-17-9-10-4-2-3-5-13(10)18-14-7-6-11(15)8-12(14)16/h2-8,17H,9,16H2,1H3
InChIKeyOEYJOGIFUAIGJM-UHFFFAOYSA-N
MW323.26 g/mol
LogP3.90
Rot. Bonds4

About 5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline

5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline (PubChem CID 10336293) has the molecular formula C14H15BrN2S and a molecular weight of 323.26 g/mol. Its IUPAC name is 5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline.

Molecular Properties

Compound Name5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
PubChem CID10336293
Molecular FormulaC14H15BrN2S
Molecular Weight323.26 g/mol
Exact Mass322.01
IUPAC Name5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
SMILESCNCc1ccccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C14H15BrN2S/c1-17-9-10-4-2-3-5-13(10)18-14-7-6-11(15)8-12(14)16/h2-8,17H,9,16H2,1H3
InChIKeyOEYJOGIFUAIGJM-UHFFFAOYSA-N
XLogP3.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Dimethylaminomethyl-phenylsulfanyl)-phenylamine
CID 10400315
5-Bromo-2-(2-dimethylaminomethyl-phenylsulfanyl)-phenylamine
CID 10427168
5-Iodo-2-(2-methylaminomethyl-phenylsulfanyl)-phenylamine
CID 10451779
1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 11014034
5-Fluoro-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
CID 9992888
2-[2-(Ethylaminomethyl)phenyl]sulfanyl-5-fluoroaniline
CID 69625727
2-[(2-Amino-4-bromophenyl)thio]-N-(2-fluoroethyl)-N-methylbenzenemethanamine
CID 10948633
N-[(4-bromo-2-fluorophenyl)methyl]-2-methylsulfanylaniline
CID 43229986
2-(2-amino-4-bromophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 43305873
2-(2-amino-4-bromophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 43305939
5-Bromo-2-[(3-fluorophenyl)methylsulfanyl]aniline
CID 43306021
5-Bromo-2-[(4-fluorophenyl)methylsulfanyl]aniline
CID 43306110

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline?
The IUPAC name of 5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline (CID 10336293) is 5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline.
What is the SMILES notation for 5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline?
The canonical SMILES for 5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline is CNCc1ccccc1Sc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline?
The InChIKey is OEYJOGIFUAIGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2S/c1-17-9-10-4-2-3-5-13(10)18-14-7-6-11(15)8-12(14)16/h2-8,17H,9,16H2,1H3.
What are the key properties of 5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline?
5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline has a molecular weight of 323.26 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline is sourced from PubChem (CID 10336293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).