3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol

C11H14N2O2 — CID 105458935

IUPAC3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol
SMILESCNCCCc1onc2ccc(O)cc12
InChIInChI=1S/C11H14N2O2/c1-12-6-2-3-11-9-7-8(14)4-5-10(9)13-15-11/h4-5,7,12,14H,2-3,6H2,1H3
InChIKeyORQKUPRUOLJTHU-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.69
Rot. Bonds4

About 3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol

3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol (PubChem CID 105458935) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol.

Molecular Properties

Compound Name3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol
PubChem CID105458935
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol
SMILESCNCCCc1onc2ccc(O)cc12
InChIInChI=1S/C11H14N2O2/c1-12-6-2-3-11-9-7-8(14)4-5-10(9)13-15-11/h4-5,7,12,14H,2-3,6H2,1H3
InChIKeyORQKUPRUOLJTHU-UHFFFAOYSA-N
XLogP1.69
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol 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 3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol?
The IUPAC name of 3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol (CID 105458935) is 3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol.
What is the SMILES notation for 3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol?
The canonical SMILES for 3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol is CNCCCc1onc2ccc(O)cc12.
What is the InChIKey of 3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol?
The InChIKey is ORQKUPRUOLJTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-12-6-2-3-11-9-7-8(14)4-5-10(9)13-15-11/h4-5,7,12,14H,2-3,6H2,1H3.
What are the key properties of 3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol?
3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol has a molecular weight of 206.25 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propyl]-2,1-benzoxazol-5-ol is sourced from PubChem (CID 105458935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).