3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid

C14H19N3O2 — CID 112519294

IUPAC3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid
SMILESCc1nc2cc(CCNCCC(=O)O)ccc2n1C
InChIInChI=1S/C14H19N3O2/c1-10-16-12-9-11(3-4-13(12)17(10)2)5-7-15-8-6-14(18)19/h3-4,9,15H,5-8H2,1-2H3,(H,18,19)
InChIKeyPGZJUFOQFWUMIL-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.49
Rot. Bonds6

About 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid

3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid (PubChem CID 112519294) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid
PubChem CID112519294
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid
SMILESCc1nc2cc(CCNCCC(=O)O)ccc2n1C
InChIInChI=1S/C14H19N3O2/c1-10-16-12-9-11(3-4-13(12)17(10)2)5-7-15-8-6-14(18)19/h3-4,9,15H,5-8H2,1-2H3,(H,18,19)
InChIKeyPGZJUFOQFWUMIL-UHFFFAOYSA-N
XLogP1.49
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]ethanol
CID 115216317
2-(1,2-dimethylbenzimidazol-5-yl)ethylcarbamic acid
CID 115171173
N-[2-(1,2-dimethylbenzimidazol-5-yl)ethyl]propan-1-amine
CID 95419153
3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol
CID 115225159
N'-[2-(1,2-dimethylbenzimidazol-5-yl)ethyl]butane-1,4-diamine
CID 115201448
3-amino-N-[2-(1,2-dimethylbenzimidazol-5-yl)ethyl]propanamide
CID 115153026
methyl 4-(1,2-dimethylbenzimidazol-5-yl)butanoate
CID 96675259
1-[2-(1,2-dimethylbenzimidazol-5-yl)ethyl]-3-propan-2-ylurea
CID 110776234
2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid
CID 94966883
2-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]-2-methylpropan-1-ol
CID 115133588
N-[2-(1,2-dimethylbenzimidazol-5-yl)ethyl]-3-(3-fluorophenyl)propanamide
CID 110791794
2-(1,2-dimethylbenzimidazol-5-yl)ethanamine
CID 82255152

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid (CID 112519294) is 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid is Cc1nc2cc(CCNCCC(=O)O)ccc2n1C.
What is the InChIKey of 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid?
The InChIKey is PGZJUFOQFWUMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-16-12-9-11(3-4-13(12)17(10)2)5-7-15-8-6-14(18)19/h3-4,9,15H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid?
3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid is sourced from PubChem (CID 112519294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).