N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline

C14H13BrClNS — CID 114076365

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C14H13BrClNS/c1-18-12-5-3-11(4-6-12)17-9-10-2-7-13(15)14(16)8-10/h2-8,17H,9H2,1H3
InChIKeyDBNNJGRLUGOUGS-UHFFFAOYSA-N
MW342.69 g/mol
LogP5.44
Rot. Bonds4

About N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline

N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline (PubChem CID 114076365) has the molecular formula C14H13BrClNS and a molecular weight of 342.69 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline
PubChem CID114076365
Molecular FormulaC14H13BrClNS
Molecular Weight342.69 g/mol
Exact Mass340.96
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C14H13BrClNS/c1-18-12-5-3-11(4-6-12)17-9-10-2-7-13(15)14(16)8-10/h2-8,17H,9H2,1H3
InChIKeyDBNNJGRLUGOUGS-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.69
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline
CID 66472574
2-[4-[(4-bromo-3-chlorophenyl)methylamino]phenyl]-N-methylacetamide
CID 102975677
4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43721327
4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82857502
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 102830221
4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
CID 107619278
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792
4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline;hydrochloride
CID 155819299
4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline
CID 107618952
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
2-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-5-methylaniline
CID 114076624
4-bromo-3-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 107619769

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline (CID 114076365) is N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline is CSc1ccc(NCc2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline?
The InChIKey is DBNNJGRLUGOUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNS/c1-18-12-5-3-11(4-6-12)17-9-10-2-7-13(15)14(16)8-10/h2-8,17H,9H2,1H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline?
N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline has a molecular weight of 342.69 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 114076365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).