1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine

C17H22N2OS — CID 105171449

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCCNC(Cc1nc(C)cs1)C1OCCc2ccccc21
InChIInChI=1S/C17H22N2OS/c1-3-18-15(10-16-19-12(2)11-21-16)17-14-7-5-4-6-13(14)8-9-20-17/h4-7,11,15,17-18H,3,8-10H2,1-2H3
InChIKeyJCRKRPIHWHJRSF-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.29
Rot. Bonds5

About 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine

1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine (PubChem CID 105171449) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
PubChem CID105171449
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCCNC(Cc1nc(C)cs1)C1OCCc2ccccc21
InChIInChI=1S/C17H22N2OS/c1-3-18-15(10-16-19-12(2)11-21-16)17-14-7-5-4-6-13(14)8-9-20-17/h4-7,11,15,17-18H,3,8-10H2,1-2H3
InChIKeyJCRKRPIHWHJRSF-UHFFFAOYSA-N
XLogP3.29
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-2-ethoxy-N-ethylethanamine
CID 105165027
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylethanamine
CID 12536020
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine
CID 105077265
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]hydrazine
CID 105224737
N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 105019461
N-[cyclopentyl(3,4-dihydro-1H-isochromen-1-yl)methyl]ethanamine
CID 105080766
N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine
CID 105118645
(1R)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]propan-1-amine
CID 919561
1-(3,4-dihydro-1H-isochromen-1-yl)propan-1-amine
CID 546897
[1-(3,4-dihydro-1H-isochromen-1-yl)-2-ethoxyethyl]hydrazine
CID 105321323
N-ethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1,3-thiazol-2-yl)ethanamine
CID 79824813
1-(3,4-dihydro-1H-isochromen-1-yl)pentylhydrazine
CID 105293861

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine (CID 105171449) is 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine is CCNC(Cc1nc(C)cs1)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?
The InChIKey is JCRKRPIHWHJRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-3-18-15(10-16-19-12(2)11-21-16)17-14-7-5-4-6-13(14)8-9-20-17/h4-7,11,15,17-18H,3,8-10H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine has a molecular weight of 302.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 105171449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).