N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine

C16H25NO2S — CID 103787219

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNC(C)c1ccc2c(c1)OCO2)SC
InChIInChI=1S/C16H25NO2S/c1-5-16(6-2,20-4)10-17-12(3)13-7-8-14-15(9-13)19-11-18-14/h7-9,12,17H,5-6,10-11H2,1-4H3
InChIKeyAWWFFKADXJBYPC-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.99
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine (PubChem CID 103787219) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine
PubChem CID103787219
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNC(C)c1ccc2c(c1)OCO2)SC
InChIInChI=1S/C16H25NO2S/c1-5-16(6-2,20-4)10-17-12(3)13-7-8-14-15(9-13)19-11-18-14/h7-9,12,17H,5-6,10-11H2,1-4H3
InChIKeyAWWFFKADXJBYPC-UHFFFAOYSA-N
XLogP3.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
3-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2,2-dimethylpropanamide
CID 99821538
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methylbutan-2-ol
CID 65108517
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine
CID 113348615
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 166224102
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine (CID 103787219) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine is CCC(CC)(CNC(C)c1ccc2c(c1)OCO2)SC.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The InChIKey is AWWFFKADXJBYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-16(6-2,20-4)10-17-12(3)13-7-8-14-15(9-13)19-11-18-14/h7-9,12,17H,5-6,10-11H2,1-4H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine has a molecular weight of 295.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine is sourced from PubChem (CID 103787219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).