2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid

C14H19NO7 — CID 67389415

IUPAC2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid
SMILESCC(C(=O)O)c1cccc(CNCCO)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H17NO3.C2H2O4/c1-9(12(15)16)11-4-2-3-10(7-11)8-13-5-6-14;3-1(4)2(5)6/h2-4,7,9,13-14H,5-6,8H2,1H3,(H,15,16);(H,3,4)(H,5,6)
InChIKeyDAIRYYXCFGUCKY-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.11
Rot. Bonds6

About 2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid

2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid (PubChem CID 67389415) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid.

Molecular Properties

Compound Name2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid
PubChem CID67389415
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid
SMILESCC(C(=O)O)c1cccc(CNCCO)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H17NO3.C2H2O4/c1-9(12(15)16)11-4-2-3-10(7-11)8-13-5-6-14;3-1(4)2(5)6/h2-4,7,9,13-14H,5-6,8H2,1H3,(H,15,16);(H,3,4)(H,5,6)
InChIKeyDAIRYYXCFGUCKY-UHFFFAOYSA-N
XLogP0.11
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-hydroxyethylamino)ethanol;2-phenylpropanoic acid
CID 160914011
2-[3-(2,2-difluoroethyl)phenyl]propanoic acid
CID 84680241
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid
CID 69325178
2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 82619611
2-[3-(3,3-difluoropropyl)phenyl]propanoic acid
CID 84691838
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
2-[3-(3-ethylphenyl)phenyl]propanoic acid
CID 176514342
2-[(3-fluorophenyl)methylamino]ethanol
CID 10866749
2-[[3-(methoxymethyl)phenyl]methylamino]ethanol
CID 61004164
4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol
CID 115526556

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid?
The IUPAC name of 2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid (CID 67389415) is 2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid.
What is the SMILES notation for 2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid?
The canonical SMILES for 2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid is CC(C(=O)O)c1cccc(CNCCO)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid?
The InChIKey is DAIRYYXCFGUCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.C2H2O4/c1-9(12(15)16)11-4-2-3-10(7-11)8-13-5-6-14;3-1(4)2(5)6/h2-4,7,9,13-14H,5-6,8H2,1H3,(H,15,16);(H,3,4)(H,5,6).
What are the key properties of 2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid?
2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid has a molecular weight of 313.31 g/mol, XLogP of 0.11, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid is sourced from PubChem (CID 67389415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).