2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid

C13H17N3O2 — CID 117041964

IUPAC2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc2c(c1)ncn2C
InChIInChI=1S/C13H17N3O2/c1-9(13(17)18)15(2)7-10-4-5-12-11(6-10)14-8-16(12)3/h4-6,8-9H,7H2,1-3H3,(H,17,18)
InChIKeyRGUIRZFKKSTDEO-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.48
Rot. Bonds4

About 2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid

2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid (PubChem CID 117041964) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid
PubChem CID117041964
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc2c(c1)ncn2C
InChIInChI=1S/C13H17N3O2/c1-9(13(17)18)15(2)7-10-4-5-12-11(6-10)14-8-16(12)3/h4-6,8-9H,7H2,1-3H3,(H,17,18)
InChIKeyRGUIRZFKKSTDEO-UHFFFAOYSA-N
XLogP1.48
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]acetic acid
CID 115218062
3-amino-1-methyl-1-[(1-methylbenzimidazol-5-yl)methyl]urea
CID 115192819
N-methyl-N-[(1-methylbenzimidazol-5-yl)methyl]ethanamine
CID 115259483
2-hydroxy-N,2-dimethyl-N-[(1-methylbenzimidazol-5-yl)methyl]propanamide
CID 115178873
2-chloro-N-methyl-N-[(1-methylbenzimidazol-5-yl)methyl]ethanamine
CID 115214975
N-methyl-N-[2-(1-methylbenzimidazol-5-yl)ethyl]acetamide
CID 115191346
2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid
CID 63883137
2,2,2-trifluoro-N-methyl-N-[(1-methylbenzimidazol-5-yl)methyl]ethanamine
CID 115257973
(E)-4-(1-methylbenzimidazol-5-yl)but-2-enoic acid
CID 116866062
2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid
CID 116838287
(2R)-1-(1-methylbenzimidazol-5-yl)propan-2-amine
CID 95404460
3-amino-1-methyl-1-[2-(1-methylbenzimidazol-5-yl)ethyl]urea
CID 115193077

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid (CID 117041964) is 2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid is CC(C(=O)O)N(C)Cc1ccc2c(c1)ncn2C.
What is the InChIKey of 2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid?
The InChIKey is RGUIRZFKKSTDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(13(17)18)15(2)7-10-4-5-12-11(6-10)14-8-16(12)3/h4-6,8-9H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid?
2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 117041964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).