3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid

C13H17N3O2 — CID 115219571

IUPAC3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid
SMILESCC(CNCCc1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C13H17N3O2/c1-9(13(17)18)7-14-5-4-10-2-3-11-12(6-10)16-8-15-11/h2-3,6,8-9,14H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyNKBYWUCFROEPBE-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.42
Rot. Bonds6

About 3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid

3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid (PubChem CID 115219571) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid
PubChem CID115219571
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid
SMILESCC(CNCCc1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C13H17N3O2/c1-9(13(17)18)7-14-5-4-10-2-3-11-12(6-10)16-8-15-11/h2-3,6,8-9,14H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyNKBYWUCFROEPBE-UHFFFAOYSA-N
XLogP1.42
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3H-benzimidazol-5-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 115252579
1-N-[2-(3H-benzimidazol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136178
1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243084
3-(3H-benzimidazol-5-yl)propanoic acid;hydrochloride
CID 132889297
4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid
CID 115163730
N-[2-(3H-benzimidazol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158058
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
4-(3H-benzimidazol-5-yl)butan-2-one
CID 82405049
N-[2-(3H-benzimidazol-5-yl)ethyl]butanamide
CID 110791317
1-N-[2-(3H-benzimidazol-5-yl)ethyl]-4-methylpentane-1,4-diamine
CID 115205454
N-[2-(3H-benzimidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 110791381
6-(3-methylbutyl)-1H-benzimidazole
CID 58439474

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid (CID 115219571) is 3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid is CC(CNCCc1ccc2nc[nH]c2c1)C(=O)O.
What is the InChIKey of 3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid?
The InChIKey is NKBYWUCFROEPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(13(17)18)7-14-5-4-10-2-3-11-12(6-10)16-8-15-11/h2-3,6,8-9,14H,4-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid?
3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115219571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).