4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline

C12H18BrNOS — CID 60943372

IUPAC4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline
SMILESCOc1cc(Br)cc(C)c1NCCCSC
InChIInChI=1S/C12H18BrNOS/c1-9-7-10(13)8-11(15-2)12(9)14-5-4-6-16-3/h7-8,14H,4-6H2,1-3H3
InChIKeyJEKPLPUWKJNCGK-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.93
Rot. Bonds6

About 4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline

4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline (PubChem CID 60943372) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline
PubChem CID60943372
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline
SMILESCOc1cc(Br)cc(C)c1NCCCSC
InChIInChI=1S/C12H18BrNOS/c1-9-7-10(13)8-11(15-2)12(9)14-5-4-6-16-3/h7-8,14H,4-6H2,1-3H3
InChIKeyJEKPLPUWKJNCGK-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline
CID 103087337
methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
CID 63452023
5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
CID 43729408
4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline
CID 103087339
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-methoxy-6-methylaniline
CID 63449990
4-bromo-N-[(2-bromophenyl)methyl]-2-methoxy-6-methylaniline
CID 55193869
N-(4-bromo-2,6-dimethylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525062
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-4-methoxyphenol
CID 60943377
2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087335
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline
CID 79420515
4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide
CID 78994367
5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63960993

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline (CID 60943372) is 4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline is COc1cc(Br)cc(C)c1NCCCSC.
What is the InChIKey of 4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is JEKPLPUWKJNCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-9-7-10(13)8-11(15-2)12(9)14-5-4-6-16-3/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline?
4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 304.25 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 60943372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).