2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid

C12H16N2O3 — CID 62536315

IUPAC2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid
SMILESCNCCC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C12H16N2O3/c1-13-7-6-11(15)14-10-5-3-2-4-9(10)8-12(16)17/h2-5,13H,6-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyDEXYANGQXVDFNV-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.86
Rot. Bonds6

About 2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid

2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid (PubChem CID 62536315) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid
PubChem CID62536315
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid
SMILESCNCCC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C12H16N2O3/c1-13-7-6-11(15)14-10-5-3-2-4-9(10)8-12(16)17/h2-5,13H,6-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyDEXYANGQXVDFNV-UHFFFAOYSA-N
XLogP0.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-methoxypropanoylamino)phenyl]acetic acid
CID 55091248
5-[2-(methylaminomethyl)anilino]-5-oxopentanoic acid
CID 61404005
N-(2-methoxyphenyl)-3-(methylamino)propanamide
CID 54773589
N-[2-[(dimethylamino)methyl]phenyl]-4-(methylamino)butanamide
CID 54924337
2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid
CID 119218378
2-[2-(3-pyridin-4-ylpropanoylamino)phenyl]acetic acid
CID 81455570
N-[2-(methylaminomethyl)phenyl]-2-phenylacetamide
CID 43601028
2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62536483
2-[2-[3-(3,5-dimethylphenoxy)propanoylamino]phenyl]acetic acid
CID 119218262
N-(2-ethylphenyl)-3-(2-phenylethylamino)propanamide
CID 109024292
2-[2-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]acetic acid
CID 79271614
4-amino-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]butanamide
CID 43704976

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid (CID 62536315) is 2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid is CNCCC(=O)Nc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid?
The InChIKey is DEXYANGQXVDFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-13-7-6-11(15)14-10-5-3-2-4-9(10)8-12(16)17/h2-5,13H,6-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid?
2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid has a molecular weight of 236.27 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 62536315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).