2-(1-benzylimidazol-2-yl)acetonitrile;ethane

C14H17N3 — CID 144979693

IUPAC2-(1-benzylimidazol-2-yl)acetonitrile;ethane
SMILESCC.N#CCc1nccn1Cc1ccccc1
InChIInChI=1S/C12H11N3.C2H6/c13-7-6-12-14-8-9-15(12)10-11-4-2-1-3-5-11;1-2/h1-5,8-9H,6,10H2;1-2H3
InChIKeySQIHAVPSHDUDHG-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.02
Rot. Bonds3

About 2-(1-benzylimidazol-2-yl)acetonitrile;ethane

2-(1-benzylimidazol-2-yl)acetonitrile;ethane (PubChem CID 144979693) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(1-benzylimidazol-2-yl)acetonitrile;ethane.

Molecular Properties

Compound Name2-(1-benzylimidazol-2-yl)acetonitrile;ethane
PubChem CID144979693
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-(1-benzylimidazol-2-yl)acetonitrile;ethane
SMILESCC.N#CCc1nccn1Cc1ccccc1
InChIInChI=1S/C12H11N3.C2H6/c13-7-6-12-14-8-9-15(12)10-11-4-2-1-3-5-11;1-2/h1-5,8-9H,6,10H2;1-2H3
InChIKeySQIHAVPSHDUDHG-UHFFFAOYSA-N
XLogP3.02
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-benzylimidazol-2-yl)methanamine;dihydrochloride
CID 13478012
1-benzyl-2-chloroimidazole
CID 11629752
1-benzyl-2-methylimidazole
CID 158634472
1-benzyl-2-octylimidazole
CID 70491727
N-[(1-benzylimidazol-2-yl)methyl]ethanamine;hydrochloride
CID 45156296
3-(1-benzylimidazol-2-yl)propanal
CID 18349572
N'-[(1-benzylimidazol-2-yl)methyl]-N-[2-[(1-benzylimidazol-2-yl)methylamino]ethyl]ethane-1,2-diamine
CID 57206578
N-[2-(1-benzylimidazol-2-yl)ethyl]acetamide;ethane
CID 144709422
3-(1-benzylimidazol-2-yl)-2-methylpropanoic acid
CID 84704499
N-[(1-benzylimidazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 24715628
2-(1-benzylimidazol-2-yl)-N,N-dimethylacetamide
CID 54563123
N-[(1-benzylimidazol-2-yl)methyl]-N,5-dimethylpyrimidin-2-amine
CID 133403457

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylimidazol-2-yl)acetonitrile;ethane?
The IUPAC name of 2-(1-benzylimidazol-2-yl)acetonitrile;ethane (CID 144979693) is 2-(1-benzylimidazol-2-yl)acetonitrile;ethane.
What is the SMILES notation for 2-(1-benzylimidazol-2-yl)acetonitrile;ethane?
The canonical SMILES for 2-(1-benzylimidazol-2-yl)acetonitrile;ethane is CC.N#CCc1nccn1Cc1ccccc1.
What is the InChIKey of 2-(1-benzylimidazol-2-yl)acetonitrile;ethane?
The InChIKey is SQIHAVPSHDUDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3.C2H6/c13-7-6-12-14-8-9-15(12)10-11-4-2-1-3-5-11;1-2/h1-5,8-9H,6,10H2;1-2H3.
What are the key properties of 2-(1-benzylimidazol-2-yl)acetonitrile;ethane?
2-(1-benzylimidazol-2-yl)acetonitrile;ethane has a molecular weight of 227.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylimidazol-2-yl)acetonitrile;ethane is sourced from PubChem (CID 144979693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).