1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine

C16H17N3O2 — CID 62506051

IUPAC1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
SMILESCOc1ccc(Cn2cnc3cc(N)ccc32)cc1OC
InChIInChI=1S/C16H17N3O2/c1-20-15-6-3-11(7-16(15)21-2)9-19-10-18-13-8-12(17)4-5-14(13)19/h3-8,10H,9,17H2,1-2H3
InChIKeyAAJSINDWQLJKPO-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.68
Rot. Bonds4

About 1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine

1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine (PubChem CID 62506051) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
PubChem CID62506051
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
SMILESCOc1ccc(Cn2cnc3cc(N)ccc32)cc1OC
InChIInChI=1S/C16H17N3O2/c1-20-15-6-3-11(7-16(15)21-2)9-19-10-18-13-8-12(17)4-5-14(13)19/h3-8,10H,9,17H2,1-2H3
InChIKeyAAJSINDWQLJKPO-UHFFFAOYSA-N
XLogP2.68
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.68
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 1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine (CID 62506051) is 1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine is COc1ccc(Cn2cnc3cc(N)ccc32)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine?
The InChIKey is AAJSINDWQLJKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-20-15-6-3-11(7-16(15)21-2)9-19-10-18-13-8-12(17)4-5-14(13)19/h3-8,10H,9,17H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine?
1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine has a molecular weight of 283.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine is sourced from PubChem (CID 62506051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).