3-(2-methylperimidin-1-yl)propanoic acid

C15H14N2O2 — CID 12726154

IUPAC3-(2-methylperimidin-1-yl)propanoic acid
SMILESCC1=Nc2cccc3cccc(c23)N1CCC(=O)O
InChIInChI=1S/C15H14N2O2/c1-10-16-12-6-2-4-11-5-3-7-13(15(11)12)17(10)9-8-14(18)19/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyUAEFSYHOWHUTAU-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.18
Rot. Bonds3

About 3-(2-methylperimidin-1-yl)propanoic acid

3-(2-methylperimidin-1-yl)propanoic acid (PubChem CID 12726154) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(2-methylperimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methylperimidin-1-yl)propanoic acid
PubChem CID12726154
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3-(2-methylperimidin-1-yl)propanoic acid
SMILESCC1=Nc2cccc3cccc(c23)N1CCC(=O)O
InChIInChI=1S/C15H14N2O2/c1-10-16-12-6-2-4-11-5-3-7-13(15(11)12)17(10)9-8-14(18)19/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyUAEFSYHOWHUTAU-UHFFFAOYSA-N
XLogP3.18
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylperimidin-1-yl)propanoic acid?
The IUPAC name of 3-(2-methylperimidin-1-yl)propanoic acid (CID 12726154) is 3-(2-methylperimidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-methylperimidin-1-yl)propanoic acid?
The canonical SMILES for 3-(2-methylperimidin-1-yl)propanoic acid is CC1=Nc2cccc3cccc(c23)N1CCC(=O)O.
What is the InChIKey of 3-(2-methylperimidin-1-yl)propanoic acid?
The InChIKey is UAEFSYHOWHUTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-10-16-12-6-2-4-11-5-3-7-13(15(11)12)17(10)9-8-14(18)19/h2-7H,8-9H2,1H3,(H,18,19).
What are the key properties of 3-(2-methylperimidin-1-yl)propanoic acid?
3-(2-methylperimidin-1-yl)propanoic acid has a molecular weight of 254.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylperimidin-1-yl)propanoic acid is sourced from PubChem (CID 12726154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).