N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine

C10H13Br2NS — CID 115692957

IUPACN-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(Br)c(Br)c1
InChIInChI=1S/C10H13Br2NS/c1-14-5-4-13-7-8-2-3-9(11)10(12)6-8/h2-3,6,13H,4-5,7H2,1H3
InChIKeyATOFJXWTKVMJTH-UHFFFAOYSA-N
MW339.10 g/mol
LogP3.66
Rot. Bonds5

About N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine

N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine (PubChem CID 115692957) has the molecular formula C10H13Br2NS and a molecular weight of 339.10 g/mol. Its IUPAC name is N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
PubChem CID115692957
Molecular FormulaC10H13Br2NS
Molecular Weight339.10 g/mol
Exact Mass336.91
IUPAC NameN-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(Br)c(Br)c1
InChIInChI=1S/C10H13Br2NS/c1-14-5-4-13-7-8-2-3-9(11)10(12)6-8/h2-3,6,13H,4-5,7H2,1H3
InChIKeyATOFJXWTKVMJTH-UHFFFAOYSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.10
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine
CID 60658373
2-[(3,4-dibromophenyl)methylamino]ethanol
CID 75525100
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115668237
N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 63378460
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757568
N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine
CID 115692967
6-[(3,4-dibromophenyl)methylamino]hexan-1-ol
CID 113352570
N-[(4,5-dibromofuran-2-yl)methyl]-2-methylsulfanylethanamine
CID 63982243
2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
CID 106066344

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine (CID 115692957) is N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine is CSCCNCc1ccc(Br)c(Br)c1.
What is the InChIKey of N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine?
The InChIKey is ATOFJXWTKVMJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NS/c1-14-5-4-13-7-8-2-3-9(11)10(12)6-8/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine?
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine has a molecular weight of 339.10 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 115692957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).