2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine

C18H23NOS — CID 114983670

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
SMILESCNC(CC1OCCc2ccccc21)c1cc(C)c(C)s1
InChIInChI=1S/C18H23NOS/c1-12-10-18(21-13(12)2)16(19-3)11-17-15-7-5-4-6-14(15)8-9-20-17/h4-7,10,16-17,19H,8-9,11H2,1-3H3
InChIKeyUKVDOFUEDRRVHW-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.33
Rot. Bonds4

About 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine (PubChem CID 114983670) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
PubChem CID114983670
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
SMILESCNC(CC1OCCc2ccccc21)c1cc(C)c(C)s1
InChIInChI=1S/C18H23NOS/c1-12-10-18(21-13(12)2)16(19-3)11-17-15-7-5-4-6-14(15)8-9-20-17/h4-7,10,16-17,19H,8-9,11H2,1-3H3
InChIKeyUKVDOFUEDRRVHW-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 105003494
1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 114984474
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-ethylfuran-2-yl)-N-methylethanamine
CID 114983746
[1-(4,5-dimethylthiophen-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]hydrazine
CID 105289310
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135069
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65132060
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
CID 114983786
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methoxy-N-methylpentan-2-amine
CID 116715381
N-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-yl]-2-methylpropan-2-amine
CID 14141282
1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 114983630
1-(4,5-dimethylthiophen-2-yl)-N-methyl-2-phenylethanamine
CID 65238920

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine (CID 114983670) is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine is CNC(CC1OCCc2ccccc21)c1cc(C)c(C)s1.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine?
The InChIKey is UKVDOFUEDRRVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-12-10-18(21-13(12)2)16(19-3)11-17-15-7-5-4-6-14(15)8-9-20-17/h4-7,10,16-17,19H,8-9,11H2,1-3H3.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine?
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine has a molecular weight of 301.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 114983670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).