2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine

C16H17N3O2 — CID 82067974

IUPAC2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine
SMILESCOc1ccc(-c2nc3c(N)cccc3n2C)cc1OC
InChIInChI=1S/C16H17N3O2/c1-19-12-6-4-5-11(17)15(12)18-16(19)10-7-8-13(20-2)14(9-10)21-3/h4-9H,17H2,1-3H3
InChIKeyCJLOJZNLBVPXPK-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.84
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine

2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine (PubChem CID 82067974) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine
PubChem CID82067974
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine
SMILESCOc1ccc(-c2nc3c(N)cccc3n2C)cc1OC
InChIInChI=1S/C16H17N3O2/c1-19-12-6-4-5-11(17)15(12)18-16(19)10-7-8-13(20-2)14(9-10)21-3/h4-9H,17H2,1-3H3
InChIKeyCJLOJZNLBVPXPK-UHFFFAOYSA-N
XLogP2.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dimethoxyphenyl)-1-methylbenzimidazol-4-amine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine (CID 82067974) is 2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine is COc1ccc(-c2nc3c(N)cccc3n2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine?
The InChIKey is CJLOJZNLBVPXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-19-12-6-4-5-11(17)15(12)18-16(19)10-7-8-13(20-2)14(9-10)21-3/h4-9H,17H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine?
2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine has a molecular weight of 283.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine is sourced from PubChem (CID 82067974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).