3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile

C16H15N3O — CID 86911028

IUPAC3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#CCCN(Cc1cccc(C#N)c1)Cc1ccco1
InChIInChI=1S/C16H15N3O/c17-7-3-8-19(13-16-6-2-9-20-16)12-15-5-1-4-14(10-15)11-18/h1-2,4-6,9-10H,3,8,12-13H2
InChIKeyKWJMSQGPMMRIGE-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.07
Rot. Bonds6

About 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile

3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile (PubChem CID 86911028) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile
PubChem CID86911028
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#CCCN(Cc1cccc(C#N)c1)Cc1ccco1
InChIInChI=1S/C16H15N3O/c17-7-3-8-19(13-16-6-2-9-20-16)12-15-5-1-4-14(10-15)11-18/h1-2,4-6,9-10H,3,8,12-13H2
InChIKeyKWJMSQGPMMRIGE-UHFFFAOYSA-N
XLogP3.07
TPSA63.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-dichlorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
CID 78823733
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
CID 24710281
3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
CID 78823683
3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile
CID 106511326
3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499
3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 3854860
N,N-bis(furan-2-ylmethyl)-1-phenylmethanamine
CID 10825735
2-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 63679913
1-[(3-cyanophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 47177058
3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
CID 170695975
4-[[ethyl(furan-2-ylmethyl)amino]methyl]-3-methylbenzonitrile
CID 114481043

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile (CID 86911028) is 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile is N#CCCN(Cc1cccc(C#N)c1)Cc1ccco1.
What is the InChIKey of 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is KWJMSQGPMMRIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c17-7-3-8-19(13-16-6-2-9-20-16)12-15-5-1-4-14(10-15)11-18/h1-2,4-6,9-10H,3,8,12-13H2.
What are the key properties of 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile?
3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 265.32 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 86911028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).