N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine

C11H16BrNOS — CID 65324178

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
SMILESCOc1ccc(Br)c(CNCCSC)c1
InChIInChI=1S/C11H16BrNOS/c1-14-10-3-4-11(12)9(7-10)8-13-5-6-15-2/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyVMZNSFCSNZEUPG-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.91
Rot. Bonds6

About N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine

N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine (PubChem CID 65324178) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
PubChem CID65324178
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
SMILESCOc1ccc(Br)c(CNCCSC)c1
InChIInChI=1S/C11H16BrNOS/c1-14-10-3-4-11(12)9(7-10)8-13-5-6-15-2/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyVMZNSFCSNZEUPG-UHFFFAOYSA-N
XLogP2.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.91
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-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757641
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491451
3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide
CID 65323934
N-[(4-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658332
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65323932
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 113410367
3-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 66004445

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine (CID 65324178) is N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine is COc1ccc(Br)c(CNCCSC)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine?
The InChIKey is VMZNSFCSNZEUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-14-10-3-4-11(12)9(7-10)8-13-5-6-15-2/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine?
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine has a molecular weight of 290.23 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 65324178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).