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

C14H16N4O — CID 104848182

IUPAC3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile
SMILESCOc1cc(C#N)ccc1NC(C)c1nccn1C
InChIInChI=1S/C14H16N4O/c1-10(14-16-6-7-18(14)2)17-12-5-4-11(9-15)8-13(12)19-3/h4-8,10,17H,1-3H3
InChIKeyHJONYTWVIMEXNJ-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.47
Rot. Bonds4

About 3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile

3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile (PubChem CID 104848182) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile
PubChem CID104848182
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile
SMILESCOc1cc(C#N)ccc1NC(C)c1nccn1C
InChIInChI=1S/C14H16N4O/c1-10(14-16-6-7-18(14)2)17-12-5-4-11(9-15)8-13(12)19-3/h4-8,10,17H,1-3H3
InChIKeyHJONYTWVIMEXNJ-UHFFFAOYSA-N
XLogP2.47
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-cyanoethylamino)-3-methoxybenzonitrile
CID 104848721
3-methoxy-4-(3-methylbutan-2-ylamino)benzonitrile
CID 104848054
3-methoxy-4-[1-(3-methoxyphenyl)ethylamino]benzonitrile
CID 104848009
6-[[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]pyridine-3-carbonitrile
CID 41015325
4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile
CID 104848020
4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methoxybenzonitrile
CID 104843644
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methoxybenzonitrile
CID 104848354
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-cyano-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923268
3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile
CID 104848089
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The IUPAC name of 3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile (CID 104848182) is 3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile is COc1cc(C#N)ccc1NC(C)c1nccn1C.
What is the InChIKey of 3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The InChIKey is HJONYTWVIMEXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-10(14-16-6-7-18(14)2)17-12-5-4-11(9-15)8-13(12)19-3/h4-8,10,17H,1-3H3.
What are the key properties of 3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 104848182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).