1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine

C15H12Br2N2S — CID 115856280

IUPAC1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine
SMILESCNC(c1cc(Br)c(Br)s1)c1cncc2ccccc12
InChIInChI=1S/C15H12Br2N2S/c1-18-14(13-6-12(16)15(17)20-13)11-8-19-7-9-4-2-3-5-10(9)11/h2-8,14,18H,1H3
InChIKeyFLNLRUGJLOUPMK-UHFFFAOYSA-N
MW412.15 g/mol
LogP5.13
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine

1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine (PubChem CID 115856280) has the molecular formula C15H12Br2N2S and a molecular weight of 412.15 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine
PubChem CID115856280
Molecular FormulaC15H12Br2N2S
Molecular Weight412.15 g/mol
Exact Mass409.91
IUPAC Name1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine
SMILESCNC(c1cc(Br)c(Br)s1)c1cncc2ccccc12
InChIInChI=1S/C15H12Br2N2S/c1-18-14(13-6-12(16)15(17)20-13)11-8-19-7-9-4-2-3-5-10(9)11/h2-8,14,18H,1H3
InChIKeyFLNLRUGJLOUPMK-UHFFFAOYSA-N
XLogP5.13
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.15
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 115856144
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 102827456
1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 80533162
1-isoquinolin-4-yl-N-methyl-1-pyridin-4-ylmethanamine
CID 63938040
1-(3,5-dichlorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 115856317
1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 63939214
1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
CID 80533134
1-(2,6-dimethyl-3-pyridinyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 105147366
1-isoquinolin-4-yl-1-(4-methoxyphenyl)-N-methylmethanamine
CID 63940161
1-isoquinolin-4-yl-N-methyl-1-pyridazin-4-ylmethanamine
CID 105147444
1-isoquinolin-4-yl-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 107975243
N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine
CID 115856168

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine (CID 115856280) is 1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine is CNC(c1cc(Br)c(Br)s1)c1cncc2ccccc12.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine?
The InChIKey is FLNLRUGJLOUPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2S/c1-18-14(13-6-12(16)15(17)20-13)11-8-19-7-9-4-2-3-5-10(9)11/h2-8,14,18H,1H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine?
1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine has a molecular weight of 412.15 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine is sourced from PubChem (CID 115856280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).