3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile

C12H17N3 — CID 66568362

IUPAC3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile
SMILESCCN(CCN)Cc1cccc(C#N)c1
InChIInChI=1S/C12H17N3/c1-2-15(7-6-13)10-12-5-3-4-11(8-12)9-14/h3-5,8H,2,6-7,10,13H2,1H3
InChIKeyZTURNQVYSBLLCW-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.34
Rot. Bonds5

About 3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile

3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile (PubChem CID 66568362) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile
PubChem CID66568362
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile
SMILESCCN(CCN)Cc1cccc(C#N)c1
InChIInChI=1S/C12H17N3/c1-2-15(7-6-13)10-12-5-3-4-11(8-12)9-14/h3-5,8H,2,6-7,10,13H2,1H3
InChIKeyZTURNQVYSBLLCW-UHFFFAOYSA-N
XLogP1.34
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile (CID 66568362) is 3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile is CCN(CCN)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile?
The InChIKey is ZTURNQVYSBLLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-2-15(7-6-13)10-12-5-3-4-11(8-12)9-14/h3-5,8H,2,6-7,10,13H2,1H3.
What are the key properties of 3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile?
3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile has a molecular weight of 203.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-aminoethyl(ethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 66568362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).