N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine

C12H18BrNO4S — CID 47267472

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine
SMILESCOc1cc(Br)c(CNCCS(C)(=O)=O)cc1OC
InChIInChI=1S/C12H18BrNO4S/c1-17-11-6-9(10(13)7-12(11)18-2)8-14-4-5-19(3,15)16/h6-7,14H,4-5,8H2,1-3H3
InChIKeyFHCKJSASRQTHKK-UHFFFAOYSA-N
MW352.25 g/mol
LogP1.60
Rot. Bonds7

About N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine (PubChem CID 47267472) has the molecular formula C12H18BrNO4S and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine
PubChem CID47267472
Molecular FormulaC12H18BrNO4S
Molecular Weight352.25 g/mol
Exact Mass351.01
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine
SMILESCOc1cc(Br)c(CNCCS(C)(=O)=O)cc1OC
InChIInChI=1S/C12H18BrNO4S/c1-17-11-6-9(10(13)7-12(11)18-2)8-14-4-5-19(3,15)16/h6-7,14H,4-5,8H2,1-3H3
InChIKeyFHCKJSASRQTHKK-UHFFFAOYSA-N
XLogP1.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide
CID 102674833
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
CID 60894723
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
CID 113465465
2-methylsulfonyl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 60921052
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604445
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
CID 43220975
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225544
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
N-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115572147

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine (CID 47267472) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine is COc1cc(Br)c(CNCCS(C)(=O)=O)cc1OC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine?
The InChIKey is FHCKJSASRQTHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4S/c1-17-11-6-9(10(13)7-12(11)18-2)8-14-4-5-19(3,15)16/h6-7,14H,4-5,8H2,1-3H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine has a molecular weight of 352.25 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 47267472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).