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

C12H15N3O2 — CID 115218303

IUPAC3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H15N3O2/c1-15(5-4-12(16)17)7-9-2-3-10-11(6-9)14-8-13-10/h2-3,6,8H,4-5,7H2,1H3,(H,13,14)(H,16,17)
InChIKeyCLMVABJXOBEPNL-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.47
Rot. Bonds5

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

3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid (PubChem CID 115218303) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
PubChem CID115218303
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H15N3O2/c1-15(5-4-12(16)17)7-9-2-3-10-11(6-9)14-8-13-10/h2-3,6,8H,4-5,7H2,1H3,(H,13,14)(H,16,17)
InChIKeyCLMVABJXOBEPNL-UHFFFAOYSA-N
XLogP1.47
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
CID 115232458
methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol
CID 115217708
N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine
CID 115201335
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
CID 115231013
3-(3H-benzimidazol-5-yl)propanoic acid;hydrochloride
CID 132889297
N-(3H-benzimidazol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 115165772
4-(3H-benzimidazol-5-yl)butan-2-one
CID 82405049
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
4-(3H-benzimidazol-5-yl)-N',N'-dimethylbutanehydrazide
CID 116847733
N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
CID 115173212
N-(3H-benzimidazol-5-ylmethyl)-N-methylpropan-2-amine
CID 117044066

Frequently Asked Questions

What is the IUPAC name of 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid (CID 115218303) is 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid is CN(CCC(=O)O)Cc1ccc2nc[nH]c2c1.
What is the InChIKey of 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid?
The InChIKey is CLMVABJXOBEPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-15(5-4-12(16)17)7-9-2-3-10-11(6-9)14-8-13-10/h2-3,6,8H,4-5,7H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid?
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid is sourced from PubChem (CID 115218303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).