2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid

C12H17NO5 — CID 66173740

IUPAC2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid
SMILESCOc1ccc(NC(C)C(=O)O)cc1OCCO
InChIInChI=1S/C12H17NO5/c1-8(12(15)16)13-9-3-4-10(17-2)11(7-9)18-6-5-14/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyIBNBPMUVUZGNMB-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.95
Rot. Bonds7

About 2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid

2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid (PubChem CID 66173740) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid.

Molecular Properties

Compound Name2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid
PubChem CID66173740
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid
SMILESCOc1ccc(NC(C)C(=O)O)cc1OCCO
InChIInChI=1S/C12H17NO5/c1-8(12(15)16)13-9-3-4-10(17-2)11(7-9)18-6-5-14/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyIBNBPMUVUZGNMB-UHFFFAOYSA-N
XLogP0.95
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-2-methoxypropanamide
CID 112547835
3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid
CID 55049598
2-[5-(hexan-2-ylamino)-2-methoxyphenoxy]ethanol
CID 43792374
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3-methylbutanamide
CID 43696167
3-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]butanamide
CID 60837190
2-hydroxyethyl N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]carbamate
CID 79346534
2-[2-methoxy-5-(1-pyridin-2-ylethylamino)phenoxy]ethanol
CID 43751475
(E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid
CID 60941052
2-(aminomethyl)-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3-methylbutanamide
CID 65225450
2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 76893076
(2S)-2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 61154260

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid?
The IUPAC name of 2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid (CID 66173740) is 2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid.
What is the SMILES notation for 2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid?
The canonical SMILES for 2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid is COc1ccc(NC(C)C(=O)O)cc1OCCO.
What is the InChIKey of 2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid?
The InChIKey is IBNBPMUVUZGNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-8(12(15)16)13-9-3-4-10(17-2)11(7-9)18-6-5-14/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid?
2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid is sourced from PubChem (CID 66173740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).