N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine

C15H23Br2NOS — CID 107742293

IUPACN-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCCCSCC)c(Br)c1
InChIInChI=1S/C15H23Br2NOS/c1-3-6-18-11-12-9-13(16)15(14(17)10-12)19-7-5-8-20-4-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyHVFHZMMCRUIJMJ-UHFFFAOYSA-N
MW425.23 g/mol
LogP5.23
Rot. Bonds10

About N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine

N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine (PubChem CID 107742293) has the molecular formula C15H23Br2NOS and a molecular weight of 425.23 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
PubChem CID107742293
Molecular FormulaC15H23Br2NOS
Molecular Weight425.23 g/mol
Exact Mass422.99
IUPAC NameN-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCCCSCC)c(Br)c1
InChIInChI=1S/C15H23Br2NOS/c1-3-6-18-11-12-9-13(16)15(14(17)10-12)19-7-5-8-20-4-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyHVFHZMMCRUIJMJ-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.23
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine 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

N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine
CID 107742590
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene
CID 113473810
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
CID 107742555
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10289318
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine (CID 107742293) is N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)c(OCCCSCC)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine?
The InChIKey is HVFHZMMCRUIJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NOS/c1-3-6-18-11-12-9-13(16)15(14(17)10-12)19-7-5-8-20-4-2/h9-10,18H,3-8,11H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine?
N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine has a molecular weight of 425.23 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107742293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).