4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile

C20H20N4O2 — CID 164513512

IUPAC4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile
SMILESCOc1cc(CN)cc(OC)c1-c1ncn(C)c1-c1ccc(C#N)cc1
InChIInChI=1S/C20H20N4O2/c1-24-12-23-19(20(24)15-6-4-13(10-21)5-7-15)18-16(25-2)8-14(11-22)9-17(18)26-3/h4-9,12H,11,22H2,1-3H3
InChIKeyZMYTUDHTGNNWHO-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.10
Rot. Bonds5

About 4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile

4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile (PubChem CID 164513512) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile
PubChem CID164513512
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile
SMILESCOc1cc(CN)cc(OC)c1-c1ncn(C)c1-c1ccc(C#N)cc1
InChIInChI=1S/C20H20N4O2/c1-24-12-23-19(20(24)15-6-4-13(10-21)5-7-15)18-16(25-2)8-14(11-22)9-17(18)26-3/h4-9,12H,11,22H2,1-3H3
InChIKeyZMYTUDHTGNNWHO-UHFFFAOYSA-N
XLogP3.10
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile?
The IUPAC name of 4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile (CID 164513512) is 4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile is COc1cc(CN)cc(OC)c1-c1ncn(C)c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile?
The InChIKey is ZMYTUDHTGNNWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-24-12-23-19(20(24)15-6-4-13(10-21)5-7-15)18-16(25-2)8-14(11-22)9-17(18)26-3/h4-9,12H,11,22H2,1-3H3.
What are the key properties of 4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile?
4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile has a molecular weight of 348.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(aminomethyl)-2,6-dimethoxyphenyl]-3-methylimidazol-4-yl]benzonitrile is sourced from PubChem (CID 164513512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).