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

C16H17NO2S — CID 43683480

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO2S/c1-11(17-13-5-3-4-6-16(13)20-2)12-7-8-14-15(9-12)19-10-18-14/h3-9,11,17H,10H2,1-2H3
InChIKeyDMNPQNHHVGLAQE-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.31
Rot. Bonds4

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline (PubChem CID 43683480) 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]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
PubChem CID43683480
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO2S/c1-11(17-13-5-3-4-6-16(13)20-2)12-7-8-14-15(9-12)19-10-18-14/h3-9,11,17H,10H2,1-2H3
InChIKeyDMNPQNHHVGLAQE-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-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline
CID 43106297
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 43195454
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline
CID 43122776
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555373
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(4-fluorophenyl)ethyl]-2-methylsulfanylaniline
CID 43225069

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline (CID 43683480) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline is CSc1ccccc1NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline?
The InChIKey is DMNPQNHHVGLAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11(17-13-5-3-4-6-16(13)20-2)12-7-8-14-15(9-12)19-10-18-14/h3-9,11,17H,10H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-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]-2-methylsulfanylaniline is sourced from PubChem (CID 43683480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).