1-(pyridin-4-ylmethyl)benzimidazol-4-amine

C13H12N4 — CID 59428629

IUPAC1-(pyridin-4-ylmethyl)benzimidazol-4-amine
SMILESNc1cccc2c1ncn2Cc1ccncc1
InChIInChI=1S/C13H12N4/c14-11-2-1-3-12-13(11)16-9-17(12)8-10-4-6-15-7-5-10/h1-7,9H,8,14H2
InChIKeyOAKQBLYMYNTUQQ-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.06
Rot. Bonds2

About 1-(pyridin-4-ylmethyl)benzimidazol-4-amine

1-(pyridin-4-ylmethyl)benzimidazol-4-amine (PubChem CID 59428629) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)benzimidazol-4-amine.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)benzimidazol-4-amine
PubChem CID59428629
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name1-(pyridin-4-ylmethyl)benzimidazol-4-amine
SMILESNc1cccc2c1ncn2Cc1ccncc1
InChIInChI=1S/C13H12N4/c14-11-2-1-3-12-13(11)16-9-17(12)8-10-4-6-15-7-5-10/h1-7,9H,8,14H2
InChIKeyOAKQBLYMYNTUQQ-UHFFFAOYSA-N
XLogP2.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.06
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 1-(pyridin-4-ylmethyl)benzimidazol-4-amine?
The IUPAC name of 1-(pyridin-4-ylmethyl)benzimidazol-4-amine (CID 59428629) is 1-(pyridin-4-ylmethyl)benzimidazol-4-amine.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)benzimidazol-4-amine?
The canonical SMILES for 1-(pyridin-4-ylmethyl)benzimidazol-4-amine is Nc1cccc2c1ncn2Cc1ccncc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)benzimidazol-4-amine?
The InChIKey is OAKQBLYMYNTUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c14-11-2-1-3-12-13(11)16-9-17(12)8-10-4-6-15-7-5-10/h1-7,9H,8,14H2.
What are the key properties of 1-(pyridin-4-ylmethyl)benzimidazol-4-amine?
1-(pyridin-4-ylmethyl)benzimidazol-4-amine has a molecular weight of 224.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)benzimidazol-4-amine is sourced from PubChem (CID 59428629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).