4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile

C13H14N4 — CID 54961145

IUPAC4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile
SMILESCc1nccn1CCNc1ccc(C#N)cc1
InChIInChI=1S/C13H14N4/c1-11-15-6-8-17(11)9-7-16-13-4-2-12(10-14)3-5-13/h2-6,8,16H,7,9H2,1H3
InChIKeyNQDCKIRQLIVHJH-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.18
Rot. Bonds4

About 4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile

4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile (PubChem CID 54961145) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile
PubChem CID54961145
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile
SMILESCc1nccn1CCNc1ccc(C#N)cc1
InChIInChI=1S/C13H14N4/c1-11-15-6-8-17(11)9-7-16-13-4-2-12(10-14)3-5-13/h2-6,8,16H,7,9H2,1H3
InChIKeyNQDCKIRQLIVHJH-UHFFFAOYSA-N
XLogP2.18
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 61493258
N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline
CID 61492963
4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 65025844
4-N,4-N-diethyl-1-N-[2-(2-methylimidazol-1-yl)ethyl]benzene-1,4-diamine
CID 63180049
4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile
CID 79506485
4-methoxy-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 54964565
5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide
CID 56790972
3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 54960944
1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-2-carbonitrile
CID 114652667
3,5-dimethoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 61492962
4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile
CID 43797892
2-fluoro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 114254602

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile?
The IUPAC name of 4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile (CID 54961145) is 4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile is Cc1nccn1CCNc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile?
The InChIKey is NQDCKIRQLIVHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-11-15-6-8-17(11)9-7-16-13-4-2-12(10-14)3-5-13/h2-6,8,16H,7,9H2,1H3.
What are the key properties of 4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile?
4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile is sourced from PubChem (CID 54961145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).