1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol

C10H12ClNO4 — CID 67000989

IUPAC1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol
SMILESNCC(O)COc1ccc2c(c1Cl)OCO2
InChIInChI=1S/C10H12ClNO4/c11-9-7(14-4-6(13)3-12)1-2-8-10(9)16-5-15-8/h1-2,6,13H,3-5,12H2
InChIKeyFOVFMALGRRUPPW-UHFFFAOYSA-N
MW245.66 g/mol
LogP0.77
Rot. Bonds4

About 1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol

1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol (PubChem CID 67000989) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol
PubChem CID67000989
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol
SMILESNCC(O)COc1ccc2c(c1Cl)OCO2
InChIInChI=1S/C10H12ClNO4/c11-9-7(14-4-6(13)3-12)1-2-8-10(9)16-5-15-8/h1-2,6,13H,3-5,12H2
InChIKeyFOVFMALGRRUPPW-UHFFFAOYSA-N
XLogP0.77
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-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 1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol?
The IUPAC name of 1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol (CID 67000989) is 1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol?
The canonical SMILES for 1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol is NCC(O)COc1ccc2c(c1Cl)OCO2.
What is the InChIKey of 1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol?
The InChIKey is FOVFMALGRRUPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c11-9-7(14-4-6(13)3-12)1-2-8-10(9)16-5-15-8/h1-2,6,13H,3-5,12H2.
What are the key properties of 1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol?
1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol has a molecular weight of 245.66 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 67000989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).