2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine

C16H17N3 — CID 55227516

IUPAC2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine
SMILESCc1ccc(Cc2nc3c(N)cccc3[nH]2)cc1C
InChIInChI=1S/C16H17N3/c1-10-6-7-12(8-11(10)2)9-15-18-14-5-3-4-13(17)16(14)19-15/h3-8H,9,17H2,1-2H3,(H,18,19)
InChIKeyYJRVPWWRNOZTMR-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.35
Rot. Bonds2

About 2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine

2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine (PubChem CID 55227516) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine
PubChem CID55227516
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine
SMILESCc1ccc(Cc2nc3c(N)cccc3[nH]2)cc1C
InChIInChI=1S/C16H17N3/c1-10-6-7-12(8-11(10)2)9-15-18-14-5-3-4-13(17)16(14)19-15/h3-8H,9,17H2,1-2H3,(H,18,19)
InChIKeyYJRVPWWRNOZTMR-UHFFFAOYSA-N
XLogP3.35
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine (CID 55227516) is 2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine is Cc1ccc(Cc2nc3c(N)cccc3[nH]2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine?
The InChIKey is YJRVPWWRNOZTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-10-6-7-12(8-11(10)2)9-15-18-14-5-3-4-13(17)16(14)19-15/h3-8H,9,17H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine?
2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine has a molecular weight of 251.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine is sourced from PubChem (CID 55227516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).