N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine

C18H20N2S — CID 115856168

IUPACN-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine
SMILESCCNC(c1cc(C)c(C)s1)c1cncc2ccccc12
InChIInChI=1S/C18H20N2S/c1-4-20-18(17-9-12(2)13(3)21-17)16-11-19-10-14-7-5-6-8-15(14)16/h5-11,18,20H,4H2,1-3H3
InChIKeyAFFHODGBKIBURU-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.61
Rot. Bonds4

About N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine

N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine (PubChem CID 115856168) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine
PubChem CID115856168
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine
SMILESCCNC(c1cc(C)c(C)s1)c1cncc2ccccc12
InChIInChI=1S/C18H20N2S/c1-4-20-18(17-9-12(2)13(3)21-17)16-11-19-10-14-7-5-6-8-15(14)16/h5-11,18,20H,4H2,1-3H3
InChIKeyAFFHODGBKIBURU-UHFFFAOYSA-N
XLogP4.61
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[isoquinolin-4-yl-(2-methylphenyl)methyl]ethanamine
CID 63939788
N-[(4,5-dimethylthiophen-2-yl)-quinolin-5-ylmethyl]ethanamine
CID 105020108
N-[(4,5-dimethylthiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 115850996
N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine
CID 63941143
N-[isoquinolin-4-yl-(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 115530931
N-[(4,5-dimethylthiophen-2-yl)-(2-propoxyphenyl)methyl]ethanamine
CID 105035800
N-[(3-chloro-4-pyridinyl)-isoquinolin-4-ylmethyl]ethanamine
CID 105147392
N-[isoquinolin-4-yl-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 115856366
N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 115484092
1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 115856280
N-[(4-chloro-2,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 65239292
N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81472935

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine (CID 115856168) is N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine is CCNC(c1cc(C)c(C)s1)c1cncc2ccccc12.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine?
The InChIKey is AFFHODGBKIBURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-4-20-18(17-9-12(2)13(3)21-17)16-11-19-10-14-7-5-6-8-15(14)16/h5-11,18,20H,4H2,1-3H3.
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine?
N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine has a molecular weight of 296.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)-isoquinolin-4-ylmethyl]ethanamine is sourced from PubChem (CID 115856168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).