N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine

C14H21Br2NOS — CID 107742590

IUPACN-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCCSCC)c(Br)c1
InChIInChI=1S/C14H21Br2NOS/c1-3-5-17-10-11-8-12(15)14(13(16)9-11)18-6-7-19-4-2/h8-9,17H,3-7,10H2,1-2H3
InChIKeyUUTXSDINFQFQTR-UHFFFAOYSA-N
MW411.20 g/mol
LogP4.84
Rot. Bonds9

About N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine

N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine (PubChem CID 107742590) has the molecular formula C14H21Br2NOS and a molecular weight of 411.20 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine
PubChem CID107742590
Molecular FormulaC14H21Br2NOS
Molecular Weight411.20 g/mol
Exact Mass408.97
IUPAC NameN-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCCSCC)c(Br)c1
InChIInChI=1S/C14H21Br2NOS/c1-3-5-17-10-11-8-12(15)14(13(16)9-11)18-6-7-19-4-2/h8-9,17H,3-7,10H2,1-2H3
InChIKeyUUTXSDINFQFQTR-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 54.84
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

N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
CID 107742293
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455
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
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744907
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
N-[[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742281
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10289318

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine (CID 107742590) is N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)c(OCCSCC)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is UUTXSDINFQFQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br2NOS/c1-3-5-17-10-11-8-12(15)14(13(16)9-11)18-6-7-19-4-2/h8-9,17H,3-7,10H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine?
N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 411.20 g/mol, XLogP of 4.84, 9 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-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107742590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).