N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline

C16H17NO2S — CID 43192277

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO2S/c1-11(17-13-4-6-14(20-2)7-5-13)12-3-8-15-16(9-12)19-10-18-15/h3-9,11,17H,10H2,1-2H3
InChIKeyJREQXSONVNXYOV-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.31
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline (PubChem CID 43192277) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
PubChem CID43192277
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO2S/c1-11(17-13-4-6-14(20-2)7-5-13)12-3-8-15-16(9-12)19-10-18-15/h3-9,11,17H,10H2,1-2H3
InChIKeyJREQXSONVNXYOV-UHFFFAOYSA-N
XLogP4.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-methylsulfanylaniline
CID 112815840
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43683480
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine
CID 99776834
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380
N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43766228
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline (CID 43192277) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline is CSc1ccc(NC(C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline?
The InChIKey is JREQXSONVNXYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11(17-13-4-6-14(20-2)7-5-13)12-3-8-15-16(9-12)19-10-18-15/h3-9,11,17H,10H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline has a molecular weight of 287.38 g/mol, XLogP of 4.31, 4 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]-4-methylsulfanylaniline is sourced from PubChem (CID 43192277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).