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

C12H17NO3 — CID 103235092

IUPAC3-[2-(propylamino)ethoxy]benzoic acid
SMILESCCCNCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-2-6-13-7-8-16-11-5-3-4-10(9-11)12(14)15/h3-5,9,13H,2,6-8H2,1H3,(H,14,15)
InChIKeyGYRVCVWNWIWYCZ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.76
Rot. Bonds7

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

3-[2-(propylamino)ethoxy]benzoic acid (PubChem CID 103235092) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[2-(propylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(propylamino)ethoxy]benzoic acid
PubChem CID103235092
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[2-(propylamino)ethoxy]benzoic acid
SMILESCCCNCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-2-6-13-7-8-16-11-5-3-4-10(9-11)12(14)15/h3-5,9,13H,2,6-8H2,1H3,(H,14,15)
InChIKeyGYRVCVWNWIWYCZ-UHFFFAOYSA-N
XLogP1.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163
3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid
CID 106294591
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
CID 103239963
3-[2-[(1-ethylcyclobutyl)amino]ethoxy]benzoic acid
CID 103264761
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid
CID 103256699
3-[2-[(4-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103233999
3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid
CID 103258287

Frequently Asked Questions

What is the IUPAC name of 3-[2-(propylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(propylamino)ethoxy]benzoic acid (CID 103235092) is 3-[2-(propylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(propylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(propylamino)ethoxy]benzoic acid is CCCNCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(propylamino)ethoxy]benzoic acid?
The InChIKey is GYRVCVWNWIWYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-6-13-7-8-16-11-5-3-4-10(9-11)12(14)15/h3-5,9,13H,2,6-8H2,1H3,(H,14,15).
What are the key properties of 3-[2-(propylamino)ethoxy]benzoic acid?
3-[2-(propylamino)ethoxy]benzoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103235092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).