[4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate

C15H23NO3 — CID 10539628

IUPAC[4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(OCCCNC(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-4-15(17)19-14-8-6-13(7-9-14)18-11-5-10-16-12(2)3/h6-9,12,16H,4-5,10-11H2,1-3H3
InChIKeyXZZYYWSATDDYNN-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.77
Rot. Bonds8

About [4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate

[4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate (PubChem CID 10539628) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is [4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate.

Molecular Properties

Compound Name[4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate
PubChem CID10539628
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name[4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(OCCCNC(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-4-15(17)19-14-8-6-13(7-9-14)18-11-5-10-16-12(2)3/h6-9,12,16H,4-5,10-11H2,1-3H3
InChIKeyXZZYYWSATDDYNN-UHFFFAOYSA-N
XLogP2.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate?
The IUPAC name of [4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate (CID 10539628) is [4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate.
What is the SMILES notation for [4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate?
The canonical SMILES for [4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate is CCC(=O)Oc1ccc(OCCCNC(C)C)cc1.
What is the InChIKey of [4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate?
The InChIKey is XZZYYWSATDDYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-15(17)19-14-8-6-13(7-9-14)18-11-5-10-16-12(2)3/h6-9,12,16H,4-5,10-11H2,1-3H3.
What are the key properties of [4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate?
[4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate has a molecular weight of 265.35 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(propan-2-ylamino)propoxy]phenyl] propanoate is sourced from PubChem (CID 10539628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).