2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile

C13H13ClN4 — CID 66135638

IUPAC2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
SMILESCCn1cncc1CNc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C13H13ClN4/c1-2-18-9-16-7-12(18)8-17-11-3-4-13(14)10(5-11)6-15/h3-5,7,9,17H,2,8H2,1H3
InChIKeyXGAWUPDTRJFBJT-UHFFFAOYSA-N
MW260.73 g/mol
LogP3.04
Rot. Bonds4

About 2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile

2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile (PubChem CID 66135638) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
PubChem CID66135638
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
SMILESCCn1cncc1CNc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C13H13ClN4/c1-2-18-9-16-7-12(18)8-17-11-3-4-13(14)10(5-11)6-15/h3-5,7,9,17H,2,8H2,1H3
InChIKeyXGAWUPDTRJFBJT-UHFFFAOYSA-N
XLogP3.04
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66119257
4-chloro-2-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66134399
2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile
CID 82016694
2-chloro-5-[(1-ethylimidazol-2-yl)methylamino]benzonitrile
CID 62357250
3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66134229
3,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134981
2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
CID 66411132
N-[(3-ethylimidazol-4-yl)methyl]-3-iodo-4-methylaniline
CID 66134200
2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline
CID 66135647
2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline
CID 83076377
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66135281
N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 66116957

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile (CID 66135638) is 2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile is CCn1cncc1CNc1ccc(Cl)c(C#N)c1.
What is the InChIKey of 2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile?
The InChIKey is XGAWUPDTRJFBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-2-18-9-16-7-12(18)8-17-11-3-4-13(14)10(5-11)6-15/h3-5,7,9,17H,2,8H2,1H3.
What are the key properties of 2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile?
2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile has a molecular weight of 260.73 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 66135638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).