4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile

C16H13N5 — CID 102983794

IUPAC4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nc3ccccc3nc2N)cc1
InChIInChI=1S/C16H13N5/c17-9-11-5-7-12(8-6-11)10-19-16-15(18)20-13-3-1-2-4-14(13)21-16/h1-8H,10H2,(H2,18,20)(H,19,21)
InChIKeyUBWZVPMZGCGPPJ-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.70
Rot. Bonds3

About 4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile

4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile (PubChem CID 102983794) has the molecular formula C16H13N5 and a molecular weight of 275.32 g/mol. Its IUPAC name is 4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile
PubChem CID102983794
Molecular FormulaC16H13N5
Molecular Weight275.32 g/mol
Exact Mass275.12
IUPAC Name4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nc3ccccc3nc2N)cc1
InChIInChI=1S/C16H13N5/c17-9-11-5-7-12(8-6-11)10-19-16-15(18)20-13-3-1-2-4-14(13)21-16/h1-8H,10H2,(H2,18,20)(H,19,21)
InChIKeyUBWZVPMZGCGPPJ-UHFFFAOYSA-N
XLogP2.70
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile
CID 113228938
3-N-[(3-fluorophenyl)methyl]quinoxaline-2,3-diamine
CID 102983663
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559
4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile
CID 106811841
4-(anilinomethyl)benzonitrile
CID 11148468
2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile
CID 62090812
4-[[(3-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 60704932
4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
CID 80822423
3-N-(3,3-dimethylbutyl)quinoxaline-2,3-diamine
CID 102987406
3-chloro-N-[(4-fluorophenyl)methyl]quinoxalin-2-amine
CID 47001610
2-[(4-cyanophenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 60917666
4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile
CID 79632815

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile (CID 102983794) is 4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2nc3ccccc3nc2N)cc1.
What is the InChIKey of 4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile?
The InChIKey is UBWZVPMZGCGPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5/c17-9-11-5-7-12(8-6-11)10-19-16-15(18)20-13-3-1-2-4-14(13)21-16/h1-8H,10H2,(H2,18,20)(H,19,21).
What are the key properties of 4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile?
4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile has a molecular weight of 275.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 102983794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).