2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid

C13H17N3O4 — CID 82024958

IUPAC2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
SMILESCOc1cc2nc(CN)n(C(C)C(=O)O)c2cc1OC
InChIInChI=1S/C13H17N3O4/c1-7(13(17)18)16-9-5-11(20-3)10(19-2)4-8(9)15-12(16)6-14/h4-5,7H,6,14H2,1-3H3,(H,17,18)
InChIKeyJAKZXZDLJNEHSA-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.16
Rot. Bonds5

About 2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid

2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid (PubChem CID 82024958) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
PubChem CID82024958
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
SMILESCOc1cc2nc(CN)n(C(C)C(=O)O)c2cc1OC
InChIInChI=1S/C13H17N3O4/c1-7(13(17)18)16-9-5-11(20-3)10(19-2)4-8(9)15-12(16)6-14/h4-5,7H,6,14H2,1-3H3,(H,17,18)
InChIKeyJAKZXZDLJNEHSA-UHFFFAOYSA-N
XLogP1.16
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid?
The IUPAC name of 2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid (CID 82024958) is 2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid is COc1cc2nc(CN)n(C(C)C(=O)O)c2cc1OC.
What is the InChIKey of 2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid?
The InChIKey is JAKZXZDLJNEHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7(13(17)18)16-9-5-11(20-3)10(19-2)4-8(9)15-12(16)6-14/h4-5,7H,6,14H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid?
2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid has a molecular weight of 279.30 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 82024958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).