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

C17H19N3 — CID 106511326

IUPAC3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CN(CCN)Cc2ccccc2)c1
InChIInChI=1S/C17H19N3/c18-9-10-20(13-15-5-2-1-3-6-15)14-17-8-4-7-16(11-17)12-19/h1-8,11H,9-10,13-14,18H2
InChIKeyPYHKKLQODJCKQQ-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.52
Rot. Bonds6

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

3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile (PubChem CID 106511326) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile
PubChem CID106511326
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CN(CCN)Cc2ccccc2)c1
InChIInChI=1S/C17H19N3/c18-9-10-20(13-15-5-2-1-3-6-15)14-17-8-4-7-16(11-17)12-19/h1-8,11H,9-10,13-14,18H2
InChIKeyPYHKKLQODJCKQQ-UHFFFAOYSA-N
XLogP2.52
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile (CID 106511326) is 3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile is N#Cc1cccc(CN(CCN)Cc2ccccc2)c1.
What is the InChIKey of 3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile?
The InChIKey is PYHKKLQODJCKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c18-9-10-20(13-15-5-2-1-3-6-15)14-17-8-4-7-16(11-17)12-19/h1-8,11H,9-10,13-14,18H2.
What are the key properties of 3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile?
3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile is sourced from PubChem (CID 106511326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).