3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile

C13H14N4 — CID 66119257

IUPAC3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
SMILESCCn1cncc1CNc1cccc(C#N)c1
InChIInChI=1S/C13H14N4/c1-2-17-10-15-8-13(17)9-16-12-5-3-4-11(6-12)7-14/h3-6,8,10,16H,2,9H2,1H3
InChIKeyBJAZSBHENCIEEE-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.39
Rot. Bonds4

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

3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile (PubChem CID 66119257) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
PubChem CID66119257
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
SMILESCCn1cncc1CNc1cccc(C#N)c1
InChIInChI=1S/C13H14N4/c1-2-17-10-15-8-13(17)9-16-12-5-3-4-11(6-12)7-14/h3-6,8,10,16H,2,9H2,1H3
InChIKeyBJAZSBHENCIEEE-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66135638
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
N-[(3-ethylimidazol-4-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline
CID 66133774
N-[(3-ethylimidazol-4-yl)methyl]-3-iodo-4-methylaniline
CID 66134200
3-[(3-propylimidazol-4-yl)methylamino]phenol
CID 66134782
2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile
CID 82016694
4-chloro-2-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66134399
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
4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 66133375
N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline
CID 66135424
3-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132525

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile (CID 66119257) is 3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile is CCn1cncc1CNc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile?
The InChIKey is BJAZSBHENCIEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-2-17-10-15-8-13(17)9-16-12-5-3-4-11(6-12)7-14/h3-6,8,10,16H,2,9H2,1H3.
What are the key properties of 3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile?
3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 66119257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).