1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine

C13H13BrINS — CID 114027094

IUPAC1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
SMILESCNC(c1csc(C)c1)c1cc(I)ccc1Br
InChIInChI=1S/C13H13BrINS/c1-8-5-9(7-17-8)13(16-2)11-6-10(15)3-4-12(11)14/h3-7,13,16H,1-2H3
InChIKeyMEINAEYNXNGTQO-UHFFFAOYSA-N
MW422.13 g/mol
LogP4.73
Rot. Bonds3

About 1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine

1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine (PubChem CID 114027094) has the molecular formula C13H13BrINS and a molecular weight of 422.13 g/mol. Its IUPAC name is 1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine.

Molecular Properties

Compound Name1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
PubChem CID114027094
Molecular FormulaC13H13BrINS
Molecular Weight422.13 g/mol
Exact Mass420.90
IUPAC Name1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
SMILESCNC(c1csc(C)c1)c1cc(I)ccc1Br
InChIInChI=1S/C13H13BrINS/c1-8-5-9(7-17-8)13(16-2)11-6-10(15)3-4-12(11)14/h3-7,13,16H,1-2H3
InChIKeyMEINAEYNXNGTQO-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.13
LogP ≤ 54.73
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

[(2-bromo-5-methylphenyl)-(5-methylthiophen-3-yl)methyl]hydrazine
CID 105313361
1-(2-bromo-5-iodophenyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
CID 114027607
1-(2,5-dibromophenyl)-1-(4-iodophenyl)-N-methylmethanamine
CID 43482225
1-(2-chlorofuran-3-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 106692255
1-(4-bromo-2,5-dimethylphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine
CID 79693204
N-methyl-1-(5-methylthiophen-2-yl)-1-(5-methylthiophen-3-yl)methanamine
CID 104991248
(2-bromo-5-methylphenyl)-(5-methylthiophen-3-yl)methanamine
CID 104991668
N-methyl-1-(5-methylthiophen-3-yl)-1-quinolin-8-ylmethanamine
CID 105155395
N-methyl-1-(5-methylthiophen-3-yl)-1-quinolin-5-ylmethanamine
CID 105155662
N-methyl-1-(4-methylsulfanylphenyl)-1-(5-methylthiophen-3-yl)methanamine
CID 104991576
1-(5-bromothiophen-3-yl)-N-methyl-1-(2-methylphenyl)methanamine
CID 105094830
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 104991309

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine?
The IUPAC name of 1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine (CID 114027094) is 1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine.
What is the SMILES notation for 1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine?
The canonical SMILES for 1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine is CNC(c1csc(C)c1)c1cc(I)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine?
The InChIKey is MEINAEYNXNGTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrINS/c1-8-5-9(7-17-8)13(16-2)11-6-10(15)3-4-12(11)14/h3-7,13,16H,1-2H3.
What are the key properties of 1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine?
1-(2-bromo-5-iodophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine has a molecular weight of 422.13 g/mol, XLogP of 4.73, 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)-N-methyl-1-(5-methylthiophen-3-yl)methanamine is sourced from PubChem (CID 114027094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).