N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine

C16H15BrN2S — CID 103138016

IUPACN-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine
SMILESCCNC(c1sccc1Br)c1cccc2ccncc12
InChIInChI=1S/C16H15BrN2S/c1-2-19-15(16-14(17)7-9-20-16)12-5-3-4-11-6-8-18-10-13(11)12/h3-10,15,19H,2H2,1H3
InChIKeyBSJOUYQGSITJKY-UHFFFAOYSA-N
MW347.28 g/mol
LogP4.76
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine

N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine (PubChem CID 103138016) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine
PubChem CID103138016
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC NameN-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine
SMILESCCNC(c1sccc1Br)c1cccc2ccncc12
InChIInChI=1S/C16H15BrN2S/c1-2-19-15(16-14(17)7-9-20-16)12-5-3-4-11-6-8-18-10-13(11)12/h3-10,15,19H,2H2,1H3
InChIKeyBSJOUYQGSITJKY-UHFFFAOYSA-N
XLogP4.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromophenyl)-isoquinolin-8-ylmethyl]ethanamine
CID 103136162
N-[(3-bromothiophen-2-yl)-quinoxalin-5-ylmethyl]ethanamine
CID 105172958
N-[(3-bromothiophen-2-yl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 80535905
N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80536090
N-[(3-bromothiophen-2-yl)-(2-propoxyphenyl)methyl]ethanamine
CID 105035892
(3-ethylthiophen-2-yl)-isoquinolin-8-ylmethanamine
CID 103136203
N-[(1,5-dimethylpyrazol-4-yl)-isoquinolin-8-ylmethyl]ethanamine
CID 103136936
N-[(3-bromothiophen-2-yl)-(1-ethylimidazol-2-yl)methyl]ethanamine
CID 55240315
N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 106647972
N-[(3-bromothiophen-2-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043665
N-[isoquinolin-8-yl-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 103137746
N-ethyl-1-isoquinolin-8-yl-2-propylpentan-1-amine
CID 103138048

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine (CID 103138016) is N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine is CCNC(c1sccc1Br)c1cccc2ccncc12.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine?
The InChIKey is BSJOUYQGSITJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c1-2-19-15(16-14(17)7-9-20-16)12-5-3-4-11-6-8-18-10-13(11)12/h3-10,15,19H,2H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine?
N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine has a molecular weight of 347.28 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-isoquinolin-8-ylmethyl]ethanamine is sourced from PubChem (CID 103138016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).