2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol

C17H21NO3S — CID 46991741

IUPAC2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(Cc1ccsc1)Cc1cccc2c1OCO2
InChIInChI=1S/C17H21NO3S/c1-2-15(10-19)18(8-13-6-7-22-11-13)9-14-4-3-5-16-17(14)21-12-20-16/h3-7,11,15,19H,2,8-10,12H2,1H3
InChIKeyMJGPWNSTGLQVLY-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.25
Rot. Bonds7

About 2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol

2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol (PubChem CID 46991741) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol
PubChem CID46991741
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(Cc1ccsc1)Cc1cccc2c1OCO2
InChIInChI=1S/C17H21NO3S/c1-2-15(10-19)18(8-13-6-7-22-11-13)9-14-4-3-5-16-17(14)21-12-20-16/h3-7,11,15,19H,2,8-10,12H2,1H3
InChIKeyMJGPWNSTGLQVLY-UHFFFAOYSA-N
XLogP3.25
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol
CID 46986928
2-[[5-(hydroxymethyl)furan-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol
CID 47000015
(2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol
CID 95207675
N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)thiophene-3-carboxamide
CID 46993383
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249
2-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646264
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole
CID 171509585
N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-1,3-benzodioxole-4-carboxamide
CID 128992627
4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole
CID 126542882
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol?
The IUPAC name of 2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol (CID 46991741) is 2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol.
What is the SMILES notation for 2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol?
The canonical SMILES for 2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol is CCC(CO)N(Cc1ccsc1)Cc1cccc2c1OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol?
The InChIKey is MJGPWNSTGLQVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-2-15(10-19)18(8-13-6-7-22-11-13)9-14-4-3-5-16-17(14)21-12-20-16/h3-7,11,15,19H,2,8-10,12H2,1H3.
What are the key properties of 2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol?
2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol has a molecular weight of 319.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol is sourced from PubChem (CID 46991741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).