2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile

C13H14N4 — CID 60695143

IUPAC2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
SMILESN#Cc1ccccc1CNCCn1ccnc1
InChIInChI=1S/C13H14N4/c14-9-12-3-1-2-4-13(12)10-15-5-7-17-8-6-16-11-17/h1-4,6,8,11,15H,5,7,10H2
InChIKeyCMKHMENNNUAKIS-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.54
Rot. Bonds5

About 2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile

2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile (PubChem CID 60695143) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
PubChem CID60695143
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
SMILESN#Cc1ccccc1CNCCn1ccnc1
InChIInChI=1S/C13H14N4/c14-9-12-3-1-2-4-13(12)10-15-5-7-17-8-6-16-11-17/h1-4,6,8,11,15H,5,7,10H2
InChIKeyCMKHMENNNUAKIS-UHFFFAOYSA-N
XLogP1.54
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-imidazol-1-ylethylamino)benzonitrile
CID 60677676
2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
CID 114012111
2-imidazol-1-yl-N-[(2-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 60658003
3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile
CID 75484891
2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 107114493
2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile
CID 23456707
2-imidazol-1-yl-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine
CID 78975055
N-(2,3-dihydro-1H-indol-7-ylmethyl)-2-imidazol-1-ylethanamine
CID 80648565
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 103884452
2-(2-cyanophenoxy)-N-(2-imidazol-1-ylethyl)acetamide
CID 60716733
N-[(2-ethenylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 168665221
2-imidazol-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 66413704

Frequently Asked Questions

What is the IUPAC name of 2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile?
The IUPAC name of 2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile (CID 60695143) is 2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile?
The canonical SMILES for 2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile is N#Cc1ccccc1CNCCn1ccnc1.
What is the InChIKey of 2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile?
The InChIKey is CMKHMENNNUAKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c14-9-12-3-1-2-4-13(12)10-15-5-7-17-8-6-16-11-17/h1-4,6,8,11,15H,5,7,10H2.
What are the key properties of 2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile?
2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile is sourced from PubChem (CID 60695143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).