3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid

C14H17NO3 — CID 106231864

IUPAC3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid
SMILESC#CC(CC)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H17NO3/c1-3-12(4-2)15-8-9-18-13-7-5-6-11(10-13)14(16)17/h1,5-7,10,12,15H,4,8-9H2,2H3,(H,16,17)
InChIKeyUQVHHDVEXDJEGB-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.76
Rot. Bonds7

About 3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid

3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid (PubChem CID 106231864) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid
PubChem CID106231864
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid
SMILESC#CC(CC)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H17NO3/c1-3-12(4-2)15-8-9-18-13-7-5-6-11(10-13)14(16)17/h1,5-7,10,12,15H,4,8-9H2,2H3,(H,16,17)
InChIKeyUQVHHDVEXDJEGB-UHFFFAOYSA-N
XLogP1.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1-thiophen-2-ylpropylamino)ethoxy]benzoic acid
CID 103243828
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103254857
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid
CID 103260045
3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
CID 106162257
3-[2-[(1-ethylcyclobutyl)amino]ethoxy]benzoic acid
CID 103264761
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid
CID 125178578

Frequently Asked Questions

What is the IUPAC name of 3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid (CID 106231864) is 3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid is C#CC(CC)NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid?
The InChIKey is UQVHHDVEXDJEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-12(4-2)15-8-9-18-13-7-5-6-11(10-13)14(16)17/h1,5-7,10,12,15H,4,8-9H2,2H3,(H,16,17).
What are the key properties of 3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid?
3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid has a molecular weight of 247.29 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-(pent-1-yn-3-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 106231864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).