[5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine

C13H20BrNOS — CID 113473487

IUPAC[5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine
SMILESCCSCCCOc1c(C)cc(Br)cc1CN
InChIInChI=1S/C13H20BrNOS/c1-3-17-6-4-5-16-13-10(2)7-12(14)8-11(13)9-15/h7-8H,3-6,9,15H2,1-2H3
InChIKeyCTZYLJPLNSAPQW-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.74
Rot. Bonds7

About [5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine

[5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine (PubChem CID 113473487) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is [5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine
PubChem CID113473487
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name[5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine
SMILESCCSCCCOc1c(C)cc(Br)cc1CN
InChIInChI=1S/C13H20BrNOS/c1-3-17-6-4-5-16-13-10(2)7-12(14)8-11(13)9-15/h7-8H,3-6,9,15H2,1-2H3
InChIKeyCTZYLJPLNSAPQW-UHFFFAOYSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine
CID 112619829
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 112619833
3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]propanamide
CID 112619816
4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide
CID 112619951
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
[5-bromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-3-methylphenyl]methanamine
CID 115960875
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine
CID 112621647
(5-bromo-3-methyl-2-propoxyphenyl)methanol
CID 112621128

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine?
The IUPAC name of [5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine (CID 113473487) is [5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine.
What is the SMILES notation for [5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine?
The canonical SMILES for [5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine is CCSCCCOc1c(C)cc(Br)cc1CN.
What is the InChIKey of [5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine?
The InChIKey is CTZYLJPLNSAPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-3-17-6-4-5-16-13-10(2)7-12(14)8-11(13)9-15/h7-8H,3-6,9,15H2,1-2H3.
What are the key properties of [5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine?
[5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine has a molecular weight of 318.28 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine is sourced from PubChem (CID 113473487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).