4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline

C15H16BrNOS — CID 82857502

IUPAC4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCOc1cc(NCc2ccc(SC)cc2)ccc1Br
InChIInChI=1S/C15H16BrNOS/c1-18-15-9-12(5-8-14(15)16)17-10-11-3-6-13(19-2)7-4-11/h3-9,17H,10H2,1-2H3
InChIKeyGUBLVEAELPRZTH-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.79
Rot. Bonds5

About 4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline

4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 82857502) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID82857502
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCOc1cc(NCc2ccc(SC)cc2)ccc1Br
InChIInChI=1S/C15H16BrNOS/c1-18-15-9-12(5-8-14(15)16)17-10-11-3-6-13(19-2)7-4-11/h3-9,17H,10H2,1-2H3
InChIKeyGUBLVEAELPRZTH-UHFFFAOYSA-N
XLogP4.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 61059029
4-bromo-N-[(3,5-dimethoxyphenyl)methyl]-3-methoxyaniline
CID 79480562
4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 82859870
N-[(4-methoxy-3-methylphenyl)methyl]-4-methylsulfanylaniline
CID 43759194
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline
CID 66472574
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318
N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline
CID 114076365
3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 29267990
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107038810
4-N-[(4-bromophenyl)methyl]-2-methoxybenzene-1,4-diamine
CID 55232940
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
CID 63997239

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 82857502) is 4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline is COc1cc(NCc2ccc(SC)cc2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is GUBLVEAELPRZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-18-15-9-12(5-8-14(15)16)17-10-11-3-6-13(19-2)7-4-11/h3-9,17H,10H2,1-2H3.
What are the key properties of 4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline?
4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 338.27 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 82857502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).