3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid

C14H19N3O2 — CID 117042147

IUPAC3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid
SMILESCc1nc2cc(N(C)C(C)CC(=O)O)ccc2n1C
InChIInChI=1S/C14H19N3O2/c1-9(7-14(18)19)16(3)11-5-6-13-12(8-11)15-10(2)17(13)4/h5-6,8-9H,7H2,1-4H3,(H,18,19)
InChIKeyDSKRJRZKHXSGAB-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.18
Rot. Bonds4

About 3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid

3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid (PubChem CID 117042147) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid
PubChem CID117042147
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid
SMILESCc1nc2cc(N(C)C(C)CC(=O)O)ccc2n1C
InChIInChI=1S/C14H19N3O2/c1-9(7-14(18)19)16(3)11-5-6-13-12(8-11)15-10(2)17(13)4/h5-6,8-9H,7H2,1-4H3,(H,18,19)
InChIKeyDSKRJRZKHXSGAB-UHFFFAOYSA-N
XLogP2.18
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[1-methyl-2-(piperidin-1-ylmethyl)-1H-benzimidazol-5-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid?
The IUPAC name of 3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid (CID 117042147) is 3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid.
What is the SMILES notation for 3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid?
The canonical SMILES for 3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid is Cc1nc2cc(N(C)C(C)CC(=O)O)ccc2n1C.
What is the InChIKey of 3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid?
The InChIKey is DSKRJRZKHXSGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9(7-14(18)19)16(3)11-5-6-13-12(8-11)15-10(2)17(13)4/h5-6,8-9H,7H2,1-4H3,(H,18,19).
What are the key properties of 3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid?
3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid is sourced from PubChem (CID 117042147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).