N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine

C17H22N2S — CID 104557608

IUPACN-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine
SMILESCCc1ccsc1CNCc1cccc2c1CCNC2
InChIInChI=1S/C17H22N2S/c1-2-13-7-9-20-17(13)12-19-11-15-5-3-4-14-10-18-8-6-16(14)15/h3-5,7,9,18-19H,2,6,8,10-12H2,1H3
InChIKeyIAUUFUTXNOSQKO-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.25
Rot. Bonds5

About N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine

N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine (PubChem CID 104557608) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine.

Molecular Properties

Compound NameN-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine
PubChem CID104557608
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC NameN-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine
SMILESCCc1ccsc1CNCc1cccc2c1CCNC2
InChIInChI=1S/C17H22N2S/c1-2-13-7-9-20-17(13)12-19-11-15-5-3-4-14-10-18-8-6-16(14)15/h3-5,7,9,18-19H,2,6,8,10-12H2,1H3
InChIKeyIAUUFUTXNOSQKO-UHFFFAOYSA-N
XLogP3.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine?
The IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine (CID 104557608) is N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine.
What is the SMILES notation for N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine?
The canonical SMILES for N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine is CCc1ccsc1CNCc1cccc2c1CCNC2.
What is the InChIKey of N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine?
The InChIKey is IAUUFUTXNOSQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-2-13-7-9-20-17(13)12-19-11-15-5-3-4-14-10-18-8-6-16(14)15/h3-5,7,9,18-19H,2,6,8,10-12H2,1H3.
What are the key properties of N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine?
N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine has a molecular weight of 286.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylthiophen-2-yl)methyl]-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanamine is sourced from PubChem (CID 104557608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).