3-(2-amino-3,5-dimethylanilino)propanoic acid

C11H16N2O2 — CID 91671731

IUPAC3-(2-amino-3,5-dimethylanilino)propanoic acid
SMILESCc1cc(C)c(N)c(NCCC(=O)O)c1
InChIInChI=1S/C11H16N2O2/c1-7-5-8(2)11(12)9(6-7)13-4-3-10(14)15/h5-6,13H,3-4,12H2,1-2H3,(H,14,15)
InChIKeyODKHSZVQGODPCT-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.77
Rot. Bonds4

About 3-(2-amino-3,5-dimethylanilino)propanoic acid

3-(2-amino-3,5-dimethylanilino)propanoic acid (PubChem CID 91671731) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(2-amino-3,5-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-3,5-dimethylanilino)propanoic acid
PubChem CID91671731
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-(2-amino-3,5-dimethylanilino)propanoic acid
SMILESCc1cc(C)c(N)c(NCCC(=O)O)c1
InChIInChI=1S/C11H16N2O2/c1-7-5-8(2)11(12)9(6-7)13-4-3-10(14)15/h5-6,13H,3-4,12H2,1-2H3,(H,14,15)
InChIKeyODKHSZVQGODPCT-UHFFFAOYSA-N
XLogP1.77
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3,5-dimethylanilino)propanoic acid?
The IUPAC name of 3-(2-amino-3,5-dimethylanilino)propanoic acid (CID 91671731) is 3-(2-amino-3,5-dimethylanilino)propanoic acid.
What is the SMILES notation for 3-(2-amino-3,5-dimethylanilino)propanoic acid?
The canonical SMILES for 3-(2-amino-3,5-dimethylanilino)propanoic acid is Cc1cc(C)c(N)c(NCCC(=O)O)c1.
What is the InChIKey of 3-(2-amino-3,5-dimethylanilino)propanoic acid?
The InChIKey is ODKHSZVQGODPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-7-5-8(2)11(12)9(6-7)13-4-3-10(14)15/h5-6,13H,3-4,12H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-amino-3,5-dimethylanilino)propanoic acid?
3-(2-amino-3,5-dimethylanilino)propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,5-dimethylanilino)propanoic acid is sourced from PubChem (CID 91671731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).