1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine

C12H17BrINO2S — CID 114026984

IUPAC1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1cc(I)ccc1Br
InChIInChI=1S/C12H17BrINO2S/c1-15-12(4-3-7-18(2,16)17)10-8-9(14)5-6-11(10)13/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyPFIKSNNDUYDMAO-UHFFFAOYSA-N
MW446.15 g/mol
LogP3.14
Rot. Bonds6

About 1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine

1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine (PubChem CID 114026984) has the molecular formula C12H17BrINO2S and a molecular weight of 446.15 g/mol. Its IUPAC name is 1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
PubChem CID114026984
Molecular FormulaC12H17BrINO2S
Molecular Weight446.15 g/mol
Exact Mass444.92
IUPAC Name1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1cc(I)ccc1Br
InChIInChI=1S/C12H17BrINO2S/c1-15-12(4-3-7-18(2,16)17)10-8-9(14)5-6-11(10)13/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyPFIKSNNDUYDMAO-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.15
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114019233
1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 114984363
N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 63192498
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114330389
1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192091
1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115821094
1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115820343
1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 107945284
1-(4-fluoro-3-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192134
N-methyl-4-methylsulfonyl-1-pyridin-4-ylbutan-1-amine
CID 63192032
N-methyl-4-methylsulfonyl-1-thiophen-2-ylbutan-1-amine
CID 63192027
N-methyl-1-(2-methylquinolin-4-yl)-4-methylsulfonylbutan-1-amine
CID 105112992

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine (CID 114026984) is 1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine is CNC(CCCS(C)(=O)=O)c1cc(I)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
The InChIKey is PFIKSNNDUYDMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrINO2S/c1-15-12(4-3-7-18(2,16)17)10-8-9(14)5-6-11(10)13/h5-6,8,12,15H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine?
1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine has a molecular weight of 446.15 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-iodophenyl)-N-methyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 114026984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).