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

C16H19NO2S — CID 61473171

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine
SMILESCC(Cc1ccsc1)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO2S/c1-11(7-13-5-6-20-9-13)17-12(2)14-3-4-15-16(8-14)19-10-18-15/h3-6,8-9,11-12,17H,7,10H2,1-2H3
InChIKeyQOQJOVJYDJIFDK-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.76
Rot. Bonds5

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine (PubChem CID 61473171) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine
PubChem CID61473171
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine
SMILESCC(Cc1ccsc1)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO2S/c1-11(7-13-5-6-20-9-13)17-12(2)14-3-4-15-16(8-14)19-10-18-15/h3-6,8-9,11-12,17H,7,10H2,1-2H3
InChIKeyQOQJOVJYDJIFDK-UHFFFAOYSA-N
XLogP3.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
CID 61473215
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropylpropan-2-amine
CID 63990132
N-(1-pyridin-4-ylethyl)-1-thiophen-3-ylpropan-2-amine
CID 54952734
4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile
CID 61473442
4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
CID 43689442
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
CID 43689410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-morpholin-4-ylpropan-2-amine
CID 43675884
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
CID 79254425
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-thiophen-3-ylpropan-2-amine
CID 54953076
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol
CID 65149672
(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]-1-thiophen-3-ylpropan-2-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine (CID 61473171) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine is CC(Cc1ccsc1)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine?
The InChIKey is QOQJOVJYDJIFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11(7-13-5-6-20-9-13)17-12(2)14-3-4-15-16(8-14)19-10-18-15/h3-6,8-9,11-12,17H,7,10H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine has a molecular weight of 289.40 g/mol, XLogP of 3.76, 5 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]-1-thiophen-3-ylpropan-2-amine is sourced from PubChem (CID 61473171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).