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

C13H13NO2S — CID 66350380

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
SMILESCC(Nc1ccsc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO2S/c1-9(14-11-4-5-17-7-11)10-2-3-12-13(6-10)16-8-15-12/h2-7,9,14H,8H2,1H3
InChIKeyHNUOJMVJPZYVFN-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.65
Rot. Bonds3

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine (PubChem CID 66350380) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
PubChem CID66350380
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
SMILESCC(Nc1ccsc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO2S/c1-9(14-11-4-5-17-7-11)10-2-3-12-13(6-10)16-8-15-12/h2-7,9,14H,8H2,1H3
InChIKeyHNUOJMVJPZYVFN-UHFFFAOYSA-N
XLogP3.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.65
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]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine
CID 61473171
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600
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
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]thiophen-3-amine
CID 66352791
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine (CID 66350380) is N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine is CC(Nc1ccsc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine?
The InChIKey is HNUOJMVJPZYVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9(14-11-4-5-17-7-11)10-2-3-12-13(6-10)16-8-15-12/h2-7,9,14H,8H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine has a molecular weight of 247.32 g/mol, XLogP of 3.65, 3 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]thiophen-3-amine is sourced from PubChem (CID 66350380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).