2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile

C13H14N4 — CID 107931307

IUPAC2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile
SMILESCc1ccc(NCCc2cnc[nH]2)c(C#N)c1
InChIInChI=1S/C13H14N4/c1-10-2-3-13(11(6-10)7-14)16-5-4-12-8-15-9-17-12/h2-3,6,8-9,16H,4-5H2,1H3,(H,15,17)
InChIKeyLVPRKGTZYKHTLU-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.24
Rot. Bonds4

About 2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile

2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile (PubChem CID 107931307) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile
PubChem CID107931307
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile
SMILESCc1ccc(NCCc2cnc[nH]2)c(C#N)c1
InChIInChI=1S/C13H14N4/c1-10-2-3-13(11(6-10)7-14)16-5-4-12-8-15-9-17-12/h2-3,6,8-9,16H,4-5H2,1H3,(H,15,17)
InChIKeyLVPRKGTZYKHTLU-UHFFFAOYSA-N
XLogP2.24
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzene-1,2-diamine
CID 65231042
5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 114186246
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride
CID 163329394
N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
CID 107927060
5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 107931259
5-methyl-2-(2-piperazin-1-ylethylamino)benzonitrile
CID 114017441
5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile
CID 107931573
2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
CID 107931684
4-[2-(1H-imidazol-5-yl)ethylamino]-2-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 69255362
4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile
CID 23437874
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile (CID 107931307) is 2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile is Cc1ccc(NCCc2cnc[nH]2)c(C#N)c1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile?
The InChIKey is LVPRKGTZYKHTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-10-2-3-13(11(6-10)7-14)16-5-4-12-8-15-9-17-12/h2-3,6,8-9,16H,4-5H2,1H3,(H,15,17).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile?
2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile is sourced from PubChem (CID 107931307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).