3-[3-[acetyl(methyl)amino]phenyl]propanoic acid

C12H15NO3 — CID 28760016

IUPAC3-[3-[acetyl(methyl)amino]phenyl]propanoic acid
SMILESCC(=O)N(C)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-9(14)13(2)11-5-3-4-10(8-11)6-7-12(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyWCMKIJYIPYQIFD-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.69
Rot. Bonds4

About 3-[3-[acetyl(methyl)amino]phenyl]propanoic acid

3-[3-[acetyl(methyl)amino]phenyl]propanoic acid (PubChem CID 28760016) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[3-[acetyl(methyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[acetyl(methyl)amino]phenyl]propanoic acid
PubChem CID28760016
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-[3-[acetyl(methyl)amino]phenyl]propanoic acid
SMILESCC(=O)N(C)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-9(14)13(2)11-5-3-4-10(8-11)6-7-12(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyWCMKIJYIPYQIFD-UHFFFAOYSA-N
XLogP1.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(aminomethyl)phenyl]-N-methylacetamide
CID 2760942
N-[3-[acetyl(methyl)amino]phenyl]-3-phenylpropanamide
CID 46761793
3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
CID 14375
3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid
CID 175573887
3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758615
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
CID 117367558
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
2-[3-[methyl(methylcarbamoyl)amino]phenyl]acetic acid
CID 21387814
lanthanum;3-phenylpropanoic acid
CID 174887955
3-[2-[3-[methyl-(2-phenylacetyl)amino]phenyl]ethyl]benzoic acid
CID 57069223
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952

Frequently Asked Questions

What is the IUPAC name of 3-[3-[acetyl(methyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[acetyl(methyl)amino]phenyl]propanoic acid (CID 28760016) is 3-[3-[acetyl(methyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[acetyl(methyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[acetyl(methyl)amino]phenyl]propanoic acid is CC(=O)N(C)c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[acetyl(methyl)amino]phenyl]propanoic acid?
The InChIKey is WCMKIJYIPYQIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(14)13(2)11-5-3-4-10(8-11)6-7-12(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-[acetyl(methyl)amino]phenyl]propanoic acid?
3-[3-[acetyl(methyl)amino]phenyl]propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[acetyl(methyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 28760016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).