2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile

C13H14N4 — CID 114002963

IUPAC2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile
SMILESCc1cccc(NCc2nccn2C)c1C#N
InChIInChI=1S/C13H14N4/c1-10-4-3-5-12(11(10)8-14)16-9-13-15-6-7-17(13)2/h3-7,16H,9H2,1-2H3
InChIKeyASSAJDVDDNYEJB-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.21
Rot. Bonds3

About 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile

2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile (PubChem CID 114002963) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile
PubChem CID114002963
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile
SMILESCc1cccc(NCc2nccn2C)c1C#N
InChIInChI=1S/C13H14N4/c1-10-4-3-5-12(11(10)8-14)16-9-13-15-6-7-17(13)2/h3-7,16H,9H2,1-2H3
InChIKeyASSAJDVDDNYEJB-UHFFFAOYSA-N
XLogP2.21
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylimidazol-2-yl)methyl]naphthalen-1-amine
CID 43087970
1,3-dimethyl-5-[(1-methylimidazol-2-yl)methylamino]pyrazole-4-carbonitrile
CID 63757340
2-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087854
2-methyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 62351719
2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile
CID 114002990
2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile
CID 107803182
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
5-fluoro-2-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43088087
2,3-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527496
3-[(1-methylimidazol-2-yl)methylamino]pyrazine-2-carbonitrile
CID 63239072
2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107804618
2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 107116297

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile (CID 114002963) is 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile is Cc1cccc(NCc2nccn2C)c1C#N.
What is the InChIKey of 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile?
The InChIKey is ASSAJDVDDNYEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-10-4-3-5-12(11(10)8-14)16-9-13-15-6-7-17(13)2/h3-7,16H,9H2,1-2H3.
What are the key properties of 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile?
2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 114002963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).