3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile

C16H14N4 — CID 62506230

IUPAC3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile
SMILESCc1nc2cc(N)ccc2n1Cc1cccc(C#N)c1
InChIInChI=1S/C16H14N4/c1-11-19-15-8-14(18)5-6-16(15)20(11)10-13-4-2-3-12(7-13)9-17/h2-8H,10,18H2,1H3
InChIKeyQPOFDKZLCYLQJE-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.85
Rot. Bonds2

About 3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile

3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile (PubChem CID 62506230) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile
PubChem CID62506230
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile
SMILESCc1nc2cc(N)ccc2n1Cc1cccc(C#N)c1
InChIInChI=1S/C16H14N4/c1-11-19-15-8-14(18)5-6-16(15)20(11)10-13-4-2-3-12(7-13)9-17/h2-8H,10,18H2,1H3
InChIKeyQPOFDKZLCYLQJE-UHFFFAOYSA-N
XLogP2.85
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile (CID 62506230) is 3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile is Cc1nc2cc(N)ccc2n1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is QPOFDKZLCYLQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-11-19-15-8-14(18)5-6-16(15)20(11)10-13-4-2-3-12(7-13)9-17/h2-8H,10,18H2,1H3.
What are the key properties of 3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile?
3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 262.32 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 62506230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).