2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine

C16H21N3S — CID 118297299

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine
SMILESCCc1ncc(C(CN)N2CCc3ccccc3C2)s1
InChIInChI=1S/C16H21N3S/c1-2-16-18-10-15(20-16)14(9-17)19-8-7-12-5-3-4-6-13(12)11-19/h3-6,10,14H,2,7-9,11,17H2,1H3
InChIKeyXMBUGQNJQAMKLT-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.76
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine

2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine (PubChem CID 118297299) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine
PubChem CID118297299
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine
SMILESCCc1ncc(C(CN)N2CCc3ccccc3C2)s1
InChIInChI=1S/C16H21N3S/c1-2-16-18-10-15(20-16)14(9-17)19-8-7-12-5-3-4-6-13(12)11-19/h3-6,10,14H,2,7-9,11,17H2,1H3
InChIKeyXMBUGQNJQAMKLT-UHFFFAOYSA-N
XLogP2.76
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine (CID 118297299) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine is CCc1ncc(C(CN)N2CCc3ccccc3C2)s1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine?
The InChIKey is XMBUGQNJQAMKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-2-16-18-10-15(20-16)14(9-17)19-8-7-12-5-3-4-6-13(12)11-19/h3-6,10,14H,2,7-9,11,17H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine has a molecular weight of 287.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine is sourced from PubChem (CID 118297299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).