1-benzyl-5,6-dimethylbenzimidazol-4-amine

C16H17N3 — CID 3748055

IUPAC1-benzyl-5,6-dimethylbenzimidazol-4-amine
SMILESCc1cc2c(ncn2Cc2ccccc2)c(N)c1C
InChIInChI=1S/C16H17N3/c1-11-8-14-16(15(17)12(11)2)18-10-19(14)9-13-6-4-3-5-7-13/h3-8,10H,9,17H2,1-2H3
InChIKeyUWLSNPMJCAOQPQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.28
Rot. Bonds2

About 1-benzyl-5,6-dimethylbenzimidazol-4-amine

1-benzyl-5,6-dimethylbenzimidazol-4-amine (PubChem CID 3748055) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-benzyl-5,6-dimethylbenzimidazol-4-amine.

Molecular Properties

Compound Name1-benzyl-5,6-dimethylbenzimidazol-4-amine
PubChem CID3748055
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name1-benzyl-5,6-dimethylbenzimidazol-4-amine
SMILESCc1cc2c(ncn2Cc2ccccc2)c(N)c1C
InChIInChI=1S/C16H17N3/c1-11-8-14-16(15(17)12(11)2)18-10-19(14)9-13-6-4-3-5-7-13/h3-8,10H,9,17H2,1-2H3
InChIKeyUWLSNPMJCAOQPQ-UHFFFAOYSA-N
XLogP3.28
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-5,6-dimethylbenzimidazol-4-amine?
The IUPAC name of 1-benzyl-5,6-dimethylbenzimidazol-4-amine (CID 3748055) is 1-benzyl-5,6-dimethylbenzimidazol-4-amine.
What is the SMILES notation for 1-benzyl-5,6-dimethylbenzimidazol-4-amine?
The canonical SMILES for 1-benzyl-5,6-dimethylbenzimidazol-4-amine is Cc1cc2c(ncn2Cc2ccccc2)c(N)c1C.
What is the InChIKey of 1-benzyl-5,6-dimethylbenzimidazol-4-amine?
The InChIKey is UWLSNPMJCAOQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-11-8-14-16(15(17)12(11)2)18-10-19(14)9-13-6-4-3-5-7-13/h3-8,10H,9,17H2,1-2H3.
What are the key properties of 1-benzyl-5,6-dimethylbenzimidazol-4-amine?
1-benzyl-5,6-dimethylbenzimidazol-4-amine has a molecular weight of 251.33 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,6-dimethylbenzimidazol-4-amine is sourced from PubChem (CID 3748055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).