2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid

C12H17NO3 — CID 58915416

IUPAC2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H17NO3/c1-13(2)10-6-4-9(5-7-10)11(8-16-3)12(14)15/h4-7,11H,8H2,1-3H3,(H,14,15)
InChIKeySQODWDMFYKFSJY-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.57
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid

2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid (PubChem CID 58915416) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid
PubChem CID58915416
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H17NO3/c1-13(2)10-6-4-9(5-7-10)11(8-16-3)12(14)15/h4-7,11H,8H2,1-3H3,(H,14,15)
InChIKeySQODWDMFYKFSJY-UHFFFAOYSA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethoxy)-2-phenylpropanoic acid
CID 63073447
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
2-[4-(dimethylamino)phenyl]-3-(2,5-dimethylphenyl)propanoic acid
CID 82141310
2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
CID 20558335
(2S)-2-amino-2-[4-(dimethylamino)phenyl]acetic acid
CID 7022656
5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid
CID 82140513
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
2-[4-(dimethylamino)phenyl]-2-hydrazinylacetic acid
CID 82126690
2-(4-bromo-3-fluorophenyl)-3-methoxypropanoic acid
CID 166470648
N-(2-amino-3-methoxypropyl)-4-(dimethylamino)-N-methylbenzamide
CID 55243321
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
4-(dimethylamino)-N-(1-methoxypropan-2-yl)benzamide
CID 2904147

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid (CID 58915416) is 2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid is COCC(C(=O)O)c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid?
The InChIKey is SQODWDMFYKFSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13(2)10-6-4-9(5-7-10)11(8-16-3)12(14)15/h4-7,11H,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid?
2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid is sourced from PubChem (CID 58915416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).