3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid

C13H16ClN3O2 — CID 119912291

IUPAC3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C13H16ClN3O2/c1-16(6-5-13(18)19)8-12-15-10-7-9(14)3-4-11(10)17(12)2/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyMWZDDVNEEBNBBO-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.13
Rot. Bonds5

About 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid

3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid (PubChem CID 119912291) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid
PubChem CID119912291
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C13H16ClN3O2/c1-16(6-5-13(18)19)8-12-15-10-7-9(14)3-4-11(10)17(12)2/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyMWZDDVNEEBNBBO-UHFFFAOYSA-N
XLogP2.13
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid (CID 119912291) is 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1nc2cc(Cl)ccc2n1C.
What is the InChIKey of 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid?
The InChIKey is MWZDDVNEEBNBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-16(6-5-13(18)19)8-12-15-10-7-9(14)3-4-11(10)17(12)2/h3-4,7H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid?
3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 119912291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).