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

C17H25NOS — CID 114984444

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine
SMILESCCNC(CC1OCCc2ccccc21)C1CCSC1
InChIInChI=1S/C17H25NOS/c1-2-18-16(14-8-10-20-12-14)11-17-15-6-4-3-5-13(15)7-9-19-17/h3-6,14,16-18H,2,7-12H2,1H3
InChIKeyBRIHAMLHXTVWLV-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.42
Rot. Bonds5

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

2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine (PubChem CID 114984444) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine
PubChem CID114984444
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine
SMILESCCNC(CC1OCCc2ccccc21)C1CCSC1
InChIInChI=1S/C17H25NOS/c1-2-18-16(14-8-10-20-12-14)11-17-15-6-4-3-5-13(15)7-9-19-17/h3-6,14,16-18H,2,7-12H2,1H3
InChIKeyBRIHAMLHXTVWLV-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine
CID 64986759
[1-cycloheptyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]hydrazine
CID 114984729
3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
CID 115809715
N-[2,3-dihydro-1-benzofuran-7-yl(thiolan-3-yl)methyl]ethanamine
CID 105189400
1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine
CID 114984422
N-ethyl-2-(2-methylphenyl)-1-(thiolan-3-yl)ethanamine
CID 105091772
1-(3,4-dihydro-1H-isochromen-1-yl)-2-ethoxy-N-ethylethanamine
CID 105165027
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
CID 114983786
[1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-ethoxypropan-2-yl]hydrazine
CID 114984946
N-[cyclopentyl(3,4-dihydro-1H-isochromen-1-yl)methyl]ethanamine
CID 105080766
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylethanamine
CID 12536020
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine (CID 114984444) is 2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine is CCNC(CC1OCCc2ccccc21)C1CCSC1.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine?
The InChIKey is BRIHAMLHXTVWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-2-18-16(14-8-10-20-12-14)11-17-15-6-4-3-5-13(15)7-9-19-17/h3-6,14,16-18H,2,7-12H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine?
2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine has a molecular weight of 291.46 g/mol, XLogP of 3.42, 5 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)-N-ethyl-1-(thiolan-3-yl)ethanamine is sourced from PubChem (CID 114984444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).