5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile

C14H12N2O2S — CID 115675347

IUPAC5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H12N2O2S/c15-6-11-2-3-12(19-11)8-16-7-10-1-4-13-14(5-10)18-9-17-13/h1-5,16H,7-9H2
InChIKeyZINUSWVJJLOKNK-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.64
Rot. Bonds4

About 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile (PubChem CID 115675347) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile
PubChem CID115675347
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H12N2O2S/c15-6-11-2-3-12(19-11)8-16-7-10-1-4-13-14(5-10)18-9-17-13/h1-5,16H,7-9H2
InChIKeyZINUSWVJJLOKNK-UHFFFAOYSA-N
XLogP2.64
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 28650039
2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82886489
5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675383
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile
CID 115651294
5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675335
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile
CID 102664489
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480280
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 28643615
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile (CID 115675347) is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile?
The InChIKey is ZINUSWVJJLOKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c15-6-11-2-3-12(19-11)8-16-7-10-1-4-13-14(5-10)18-9-17-13/h1-5,16H,7-9H2.
What are the key properties of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile?
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).