N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine

C17H19NO2S — CID 43612771

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(C)NCc2cccc3c2OCO3)cc1
InChIInChI=1S/C17H19NO2S/c1-12(13-6-8-15(21-2)9-7-13)18-10-14-4-3-5-16-17(14)20-11-19-16/h3-9,12,18H,10-11H2,1-2H3
InChIKeyQMOPAHDGYYIADY-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.99
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine (PubChem CID 43612771) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
PubChem CID43612771
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(C)NCc2cccc3c2OCO3)cc1
InChIInChI=1S/C17H19NO2S/c1-12(13-6-8-15(21-2)9-7-13)18-10-14-4-3-5-16-17(14)20-11-19-16/h3-9,12,18H,10-11H2,1-2H3
InChIKeyQMOPAHDGYYIADY-UHFFFAOYSA-N
XLogP3.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
(1R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81348346
(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81347629
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 43583718
N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 63001401
(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine
CID 81395734
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine (CID 43612771) is N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine is CSc1ccc(C(C)NCc2cccc3c2OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
The InChIKey is QMOPAHDGYYIADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12(13-6-8-15(21-2)9-7-13)18-10-14-4-3-5-16-17(14)20-11-19-16/h3-9,12,18H,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine has a molecular weight of 301.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine is sourced from PubChem (CID 43612771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).