1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine

C16H25NOS — CID 65132060

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
SMILESCNC(CSC(C)C)CC1OCCc2ccccc21
InChIInChI=1S/C16H25NOS/c1-12(2)19-11-14(17-3)10-16-15-7-5-4-6-13(15)8-9-18-16/h4-7,12,14,16-17H,8-11H2,1-3H3
InChIKeyRUJIDILVEUAONR-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.42
Rot. Bonds6

About 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine

1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine (PubChem CID 65132060) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
PubChem CID65132060
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
SMILESCNC(CSC(C)C)CC1OCCc2ccccc21
InChIInChI=1S/C16H25NOS/c1-12(2)19-11-14(17-3)10-16-15-7-5-4-6-13(15)8-9-18-16/h4-7,12,14,16-17H,8-11H2,1-3H3
InChIKeyRUJIDILVEUAONR-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3,4-dihydro-1H-isochromen-1-yl)-3-propan-2-ylsulfanylpropan-2-yl]hydrazine
CID 114984696
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)-5-ethoxy-N-methylpentan-2-amine
CID 114984422
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methoxy-N-methylpentan-2-amine
CID 116715381
[1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-yl]hydrazine
CID 114985281
N-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-yl]-2-methylpropan-2-amine
CID 14141282
[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylpentan-2-yl]hydrazine
CID 114984660
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)-N-methylethanamine
CID 14141276
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-ethylfuran-2-yl)-N-methylethanamine
CID 114983746
[1-(3,4-dihydro-1H-isochromen-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]hydrazine
CID 114985326
2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol
CID 115659702

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine (CID 65132060) is 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine is CNC(CSC(C)C)CC1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
The InChIKey is RUJIDILVEUAONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-12(2)19-11-14(17-3)10-16-15-7-5-4-6-13(15)8-9-18-16/h4-7,12,14,16-17H,8-11H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine has a molecular weight of 279.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine is sourced from PubChem (CID 65132060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).