N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine

C15H17NO2S — CID 61473215

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
SMILESCC(Cc1ccsc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO2S/c1-11(6-13-4-5-19-9-13)16-8-12-2-3-14-15(7-12)18-10-17-14/h2-5,7,9,11,16H,6,8,10H2,1H3
InChIKeyALFJSODPXJEQGN-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.20
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine (PubChem CID 61473215) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
PubChem CID61473215
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
SMILESCC(Cc1ccsc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO2S/c1-11(6-13-4-5-19-9-13)16-8-12-2-3-14-15(7-12)18-10-17-14/h2-5,7,9,11,16H,6,8,10H2,1H3
InChIKeyALFJSODPXJEQGN-UHFFFAOYSA-N
XLogP3.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61473177
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine
CID 61473171
N-[(3,4-dimethylphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61223934
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 114828301
3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103775477
N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine
CID 64631127
N-[(3-chlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222821
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
N-[(4-ethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61223007

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine (CID 61473215) is N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine is CC(Cc1ccsc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine?
The InChIKey is ALFJSODPXJEQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11(6-13-4-5-19-9-13)16-8-12-2-3-14-15(7-12)18-10-17-14/h2-5,7,9,11,16H,6,8,10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine has a molecular weight of 275.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine is sourced from PubChem (CID 61473215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).