2-[2-(3-methoxypropylamino)ethoxy]benzoic acid

C13H19NO4 — CID 103237137

IUPAC2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
SMILESCOCCCNCCOc1ccccc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-17-9-4-7-14-8-10-18-12-6-3-2-5-11(12)13(15)16/h2-3,5-6,14H,4,7-10H2,1H3,(H,15,16)
InChIKeyCNMDZEKRUBPXQG-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.39
Rot. Bonds9

About 2-[2-(3-methoxypropylamino)ethoxy]benzoic acid

2-[2-(3-methoxypropylamino)ethoxy]benzoic acid (PubChem CID 103237137) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[2-(3-methoxypropylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
PubChem CID103237137
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
SMILESCOCCCNCCOc1ccccc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-17-9-4-7-14-8-10-18-12-6-3-2-5-11(12)13(15)16/h2-3,5-6,14H,4,7-10H2,1H3,(H,15,16)
InChIKeyCNMDZEKRUBPXQG-UHFFFAOYSA-N
XLogP1.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
2-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethoxy]benzoic acid
CID 103256335
2-[2-(but-3-ynylamino)ethoxy]benzoic acid
CID 103251096
2-[(5-methoxypentylamino)methyl]benzoic acid
CID 114131402
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239086
2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid
CID 106430098
2-[2-(2-cyclopentylethylamino)ethoxy]benzoic acid
CID 103240030
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
CID 103258003
2-butoxybenzoic acid;carbonic acid
CID 137455653

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropylamino)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(3-methoxypropylamino)ethoxy]benzoic acid (CID 103237137) is 2-[2-(3-methoxypropylamino)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(3-methoxypropylamino)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(3-methoxypropylamino)ethoxy]benzoic acid is COCCCNCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(3-methoxypropylamino)ethoxy]benzoic acid?
The InChIKey is CNMDZEKRUBPXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-9-4-7-14-8-10-18-12-6-3-2-5-11(12)13(15)16/h2-3,5-6,14H,4,7-10H2,1H3,(H,15,16).
What are the key properties of 2-[2-(3-methoxypropylamino)ethoxy]benzoic acid?
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103237137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).