[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine

C12H18BrNO3S — CID 112619833

IUPAC[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
SMILESCc1cc(Br)cc(CN)c1OCCCS(C)(=O)=O
InChIInChI=1S/C12H18BrNO3S/c1-9-6-11(13)7-10(8-14)12(9)17-4-3-5-18(2,15)16/h6-7H,3-5,8,14H2,1-2H3
InChIKeyUPJGLYFCCZFGNN-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.03
Rot. Bonds6

About [5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine

[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine (PubChem CID 112619833) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is [5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
PubChem CID112619833
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
SMILESCc1cc(Br)cc(CN)c1OCCCS(C)(=O)=O
InChIInChI=1S/C12H18BrNO3S/c1-9-6-11(13)7-10(8-14)12(9)17-4-3-5-18(2,15)16/h6-7H,3-5,8,14H2,1-2H3
InChIKeyUPJGLYFCCZFGNN-UHFFFAOYSA-N
XLogP2.03
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine
CID 112619829
3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]propanamide
CID 112619816
N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115961693
[5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine
CID 113473487
4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide
CID 112619951
3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline
CID 63191136
1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 99842377
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine?
The IUPAC name of [5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine (CID 112619833) is [5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine.
What is the SMILES notation for [5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine?
The canonical SMILES for [5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine is Cc1cc(Br)cc(CN)c1OCCCS(C)(=O)=O.
What is the InChIKey of [5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine?
The InChIKey is UPJGLYFCCZFGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-9-6-11(13)7-10(8-14)12(9)17-4-3-5-18(2,15)16/h6-7H,3-5,8,14H2,1-2H3.
What are the key properties of [5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine?
[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine has a molecular weight of 336.25 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine is sourced from PubChem (CID 112619833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).