1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one

C13H19NO2 — CID 3077697

IUPAC1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one
SMILESCCCNc1ccc(C(=O)CCC)cc1O
InChIInChI=1S/C13H19NO2/c1-3-5-12(15)10-6-7-11(13(16)9-10)14-8-4-2/h6-7,9,14,16H,3-5,8H2,1-2H3
InChIKeyAOWFSFIKPZKDKY-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.20
Rot. Bonds6

About 1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one

1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one (PubChem CID 3077697) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one
PubChem CID3077697
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one
SMILESCCCNc1ccc(C(=O)CCC)cc1O
InChIInChI=1S/C13H19NO2/c1-3-5-12(15)10-6-7-11(13(16)9-10)14-8-4-2/h6-7,9,14,16H,3-5,8H2,1-2H3
InChIKeyAOWFSFIKPZKDKY-UHFFFAOYSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one 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 1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one?
The IUPAC name of 1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one (CID 3077697) is 1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one.
What is the SMILES notation for 1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one?
The canonical SMILES for 1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one is CCCNc1ccc(C(=O)CCC)cc1O.
What is the InChIKey of 1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one?
The InChIKey is AOWFSFIKPZKDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-5-12(15)10-6-7-11(13(16)9-10)14-8-4-2/h6-7,9,14,16H,3-5,8H2,1-2H3.
What are the key properties of 1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one?
1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one has a molecular weight of 221.30 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-4-(propylamino)phenyl]butan-1-one is sourced from PubChem (CID 3077697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).