5-(4-aminobutyl)-1,3-benzodioxol-4-ol

C11H15NO3 — CID 117298514

IUPAC5-(4-aminobutyl)-1,3-benzodioxol-4-ol
SMILESNCCCCc1ccc2c(c1O)OCO2
InChIInChI=1S/C11H15NO3/c12-6-2-1-3-8-4-5-9-11(10(8)13)15-7-14-9/h4-5,13H,1-3,6-7,12H2
InChIKeyPJINOYGLQCPMEZ-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.40
Rot. Bonds4

About 5-(4-aminobutyl)-1,3-benzodioxol-4-ol

5-(4-aminobutyl)-1,3-benzodioxol-4-ol (PubChem CID 117298514) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 5-(4-aminobutyl)-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name5-(4-aminobutyl)-1,3-benzodioxol-4-ol
PubChem CID117298514
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name5-(4-aminobutyl)-1,3-benzodioxol-4-ol
SMILESNCCCCc1ccc2c(c1O)OCO2
InChIInChI=1S/C11H15NO3/c12-6-2-1-3-8-4-5-9-11(10(8)13)15-7-14-9/h4-5,13H,1-3,6-7,12H2
InChIKeyPJINOYGLQCPMEZ-UHFFFAOYSA-N
XLogP1.40
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-aminobutyl)-1,3-benzodioxol-4-ol 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

5-(2-hydroxyethyl)-1,3-benzodioxol-4-ol
CID 117279028
5-(aminooxymethyl)-1,3-benzodioxol-4-ol
CID 117279345
5-(2-amino-2-methylpropyl)-1,3-benzodioxol-4-ol
CID 117298709
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117483666
5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol
CID 130632951
5-[(E)-3-aminoprop-1-enyl]-1,3-benzodioxol-4-ol
CID 117283406
4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine
CID 117359470
4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413721
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
2-(4-aminobutyl)-6-fluorophenol
CID 117279586
5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560
3-(6-methyl-1,3-benzodioxol-4-yl)propan-1-amine
CID 117283708

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-1,3-benzodioxol-4-ol?
The IUPAC name of 5-(4-aminobutyl)-1,3-benzodioxol-4-ol (CID 117298514) is 5-(4-aminobutyl)-1,3-benzodioxol-4-ol.
What is the SMILES notation for 5-(4-aminobutyl)-1,3-benzodioxol-4-ol?
The canonical SMILES for 5-(4-aminobutyl)-1,3-benzodioxol-4-ol is NCCCCc1ccc2c(c1O)OCO2.
What is the InChIKey of 5-(4-aminobutyl)-1,3-benzodioxol-4-ol?
The InChIKey is PJINOYGLQCPMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c12-6-2-1-3-8-4-5-9-11(10(8)13)15-7-14-9/h4-5,13H,1-3,6-7,12H2.
What are the key properties of 5-(4-aminobutyl)-1,3-benzodioxol-4-ol?
5-(4-aminobutyl)-1,3-benzodioxol-4-ol has a molecular weight of 209.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-1,3-benzodioxol-4-ol is sourced from PubChem (CID 117298514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).