N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine

C15H23NO2S — CID 115660394

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO2S/c1-3-19-9-6-12(2)16-11-13-4-5-14-15(10-13)18-8-7-17-14/h4-5,10,12,16H,3,6-9,11H2,1-2H3
InChIKeyTVFWINCCPXBLGM-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.08
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine (PubChem CID 115660394) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine
PubChem CID115660394
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO2S/c1-3-19-9-6-12(2)16-11-13-4-5-14-15(10-13)18-8-7-17-14/h4-5,10,12,16H,3,6-9,11H2,1-2H3
InChIKeyTVFWINCCPXBLGM-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075827
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine
CID 115660409
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82946011
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)hexan-3-amine
CID 62117418
1-cyclobutyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-2-amine
CID 115706310
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-morpholin-4-ylpropan-2-amine
CID 43675675
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylpropan-2-amine
CID 95419422
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylbutan-1-amine
CID 17156616
4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine
CID 115660431
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanoate
CID 61498261
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 43424955

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine (CID 115660394) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine is CCSCCC(C)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine?
The InChIKey is TVFWINCCPXBLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-19-9-6-12(2)16-11-13-4-5-14-15(10-13)18-8-7-17-14/h4-5,10,12,16H,3,6-9,11H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine has a molecular weight of 281.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylsulfanylbutan-2-amine is sourced from PubChem (CID 115660394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).