1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol

C13H20N2O3 — CID 62334002

IUPAC1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
SMILESCC(O)CN(C)Cc1cc(N)cc2c1OCOC2
InChIInChI=1S/C13H20N2O3/c1-9(16)5-15(2)6-10-3-12(14)4-11-7-17-8-18-13(10)11/h3-4,9,16H,5-8,14H2,1-2H3
InChIKeyNUNUVLRBXJMCNF-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.95
Rot. Bonds4

About 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol

1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol (PubChem CID 62334002) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
PubChem CID62334002
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
SMILESCC(O)CN(C)Cc1cc(N)cc2c1OCOC2
InChIInChI=1S/C13H20N2O3/c1-9(16)5-15(2)6-10-3-12(14)4-11-7-17-8-18-13(10)11/h3-4,9,16H,5-8,14H2,1-2H3
InChIKeyNUNUVLRBXJMCNF-UHFFFAOYSA-N
XLogP0.95
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]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

Related Compounds

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62333763
8-[[methyl(pentan-3-yl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 43570602
8-[[methoxy(methyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 43627572
4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol
CID 107733770
2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol
CID 61425174
8-[[methyl(oxolan-3-yl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 82732530
8-[[methyl-(3-methylcyclohexyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 61443700
1-[(5-amino-2-chlorophenyl)methyl-methylamino]propan-2-ol
CID 62333630
3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284651
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856
8-[(3,4,5-trimethylpiperazin-1-yl)methyl]-4H-1,3-benzodioxin-6-amine
CID 114537156
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79178738

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol?
The IUPAC name of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol (CID 62334002) is 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol?
The canonical SMILES for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol is CC(O)CN(C)Cc1cc(N)cc2c1OCOC2.
What is the InChIKey of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol?
The InChIKey is NUNUVLRBXJMCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(16)5-15(2)6-10-3-12(14)4-11-7-17-8-18-13(10)11/h3-4,9,16H,5-8,14H2,1-2H3.
What are the key properties of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol?
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol has a molecular weight of 252.31 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol is sourced from PubChem (CID 62334002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).