1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine

C13H12Br2INS — CID 114027607

IUPAC1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(C)c(Br)s1)c1cc(I)ccc1Br
InChIInChI=1S/C13H12Br2INS/c1-7-5-11(18-13(7)15)12(17-2)9-6-8(16)3-4-10(9)14/h3-6,12,17H,1-2H3
InChIKeyUWMSIKQVDJMZCA-UHFFFAOYSA-N
MW501.03 g/mol
LogP5.49
Rot. Bonds3

About 1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine

1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine (PubChem CID 114027607) has the molecular formula C13H12Br2INS and a molecular weight of 501.03 g/mol. Its IUPAC name is 1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
PubChem CID114027607
Molecular FormulaC13H12Br2INS
Molecular Weight501.03 g/mol
Exact Mass498.81
IUPAC Name1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(C)c(Br)s1)c1cc(I)ccc1Br
InChIInChI=1S/C13H12Br2INS/c1-7-5-11(18-13(7)15)12(17-2)9-6-8(16)3-4-10(9)14/h3-6,12,17H,1-2H3
InChIKeyUWMSIKQVDJMZCA-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2,5-dimethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
CID 105056785
1-(5-bromo-4-methylthiophen-2-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81477863
1-(5-bromo-4-methylthiophen-2-yl)-1-(4-chloro-2-methylphenyl)-N-methylmethanamine
CID 114027955
1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 114027094
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 79981647
1-(2-bromo-5-methylphenyl)-1-(5-chloro-4-methylthiophen-2-yl)-N-methylmethanamine
CID 102763637
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-dimethylfuran-3-yl)-N-methylmethanamine
CID 79981581
1-(3-bromo-5-methylthiophen-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
CID 79981226
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-diethylphenyl)-N-methylmethanamine
CID 79981150
1-(3-bromo-4-ethoxyphenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
CID 104657467
1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(5-chloro-4-methylthiophen-2-yl)-N-methylmethanamine
CID 102763792
1-(4,5-dibromothiophen-2-yl)-1-(2,5-difluoro-4-methylphenyl)-N-methylmethanamine
CID 80536245

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine (CID 114027607) is 1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine is CNC(c1cc(C)c(Br)s1)c1cc(I)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine?
The InChIKey is UWMSIKQVDJMZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2INS/c1-7-5-11(18-13(7)15)12(17-2)9-6-8(16)3-4-10(9)14/h3-6,12,17H,1-2H3.
What are the key properties of 1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine?
1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine has a molecular weight of 501.03 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 114027607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).