3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile

C13H12N4 — CID 80647387

IUPAC3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cccc(N)n2)c1
InChIInChI=1S/C13H12N4/c14-8-10-3-1-4-11(7-10)9-16-13-6-2-5-12(15)17-13/h1-7H,9H2,(H3,15,16,17)
InChIKeyHLFNLIIEPUSVES-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.15
Rot. Bonds3

About 3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile

3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile (PubChem CID 80647387) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile
PubChem CID80647387
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cccc(N)n2)c1
InChIInChI=1S/C13H12N4/c14-8-10-3-1-4-11(7-10)9-16-13-6-2-5-12(15)17-13/h1-7H,9H2,(H3,15,16,17)
InChIKeyHLFNLIIEPUSVES-UHFFFAOYSA-N
XLogP2.15
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 106771724
3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 80546842
6-N-[(3-ethoxyphenyl)methyl]pyridine-2,6-diamine
CID 80647155
6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 80648081
3-[(4-iodoanilino)methyl]benzonitrile
CID 28878768
3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 133409283
3-[(4-amino-2-chloroanilino)methyl]benzonitrile
CID 62312004
6-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,6-diamine
CID 80647965
3-[(2-amino-3-chloroanilino)methyl]benzonitrile
CID 113458616
3-[[(3-amino-5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 66278226
3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 113352961
6-[(3-aminophenyl)methylamino]pyridine-3-carbonitrile
CID 55084059

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile (CID 80647387) is 3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile is N#Cc1cccc(CNc2cccc(N)n2)c1.
What is the InChIKey of 3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile?
The InChIKey is HLFNLIIEPUSVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c14-8-10-3-1-4-11(7-10)9-16-13-6-2-5-12(15)17-13/h1-7H,9H2,(H3,15,16,17).
What are the key properties of 3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile?
3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile has a molecular weight of 224.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile is sourced from PubChem (CID 80647387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).