3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid

C11H13N3O2 — CID 82493805

IUPAC3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
SMILESCc1nc2ccc(NCCC(=O)O)cc2[nH]1
InChIInChI=1S/C11H13N3O2/c1-7-13-9-3-2-8(6-10(9)14-7)12-5-4-11(15)16/h2-3,6,12H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyCZEYKOBMLKXDFB-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.76
Rot. Bonds4

About 3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid

3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid (PubChem CID 82493805) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
PubChem CID82493805
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
SMILESCc1nc2ccc(NCCC(=O)O)cc2[nH]1
InChIInChI=1S/C11H13N3O2/c1-7-13-9-3-2-8(6-10(9)14-7)12-5-4-11(15)16/h2-3,6,12H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyCZEYKOBMLKXDFB-UHFFFAOYSA-N
XLogP1.76
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
CID 65347579
3-methyl-1-N-(2-methyl-3H-benzimidazol-5-yl)butane-1,3-diamine
CID 115200406
2-anilino-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 60860935
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid
CID 84816240
3-chloro-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 43700582
2,2-difluoro-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 103515060
N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide
CID 61250337
4-hydroxy-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 79204355
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzamide
CID 43791195
N-(2-methyl-3H-benzimidazol-5-yl)cyclopropanecarboxamide
CID 53276569
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]phenol
CID 43746360

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid (CID 82493805) is 3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid is Cc1nc2ccc(NCCC(=O)O)cc2[nH]1.
What is the InChIKey of 3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid?
The InChIKey is CZEYKOBMLKXDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7-13-9-3-2-8(6-10(9)14-7)12-5-4-11(15)16/h2-3,6,12H,4-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid?
3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid is sourced from PubChem (CID 82493805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).