1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine

C13H19NO4 — CID 82354144

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine
SMILESCC(C)(N)COCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO4/c1-13(2,14)8-15-5-6-16-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,5-6,8-9,14H2,1-2H3
InChIKeyHJVSENDECVYBEQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.55
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine

1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine (PubChem CID 82354144) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine
PubChem CID82354144
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine
SMILESCC(C)(N)COCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO4/c1-13(2,14)8-15-5-6-16-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,5-6,8-9,14H2,1-2H3
InChIKeyHJVSENDECVYBEQ-UHFFFAOYSA-N
XLogP1.55
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine 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-(1,3-benzodioxol-5-yloxy)-2-methylpropan-2-amine
CID 28917569
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047
4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
CID 65256760
1-[2-(3-ethoxyphenoxy)ethoxy]-2-methylpropan-2-amine
CID 82354145
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
1-[3-(3,4-dimethylphenoxy)propoxy]-2-methylpropan-2-amine
CID 82354090
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine (CID 82354144) is 1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine is CC(C)(N)COCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine?
The InChIKey is HJVSENDECVYBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,14)8-15-5-6-16-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,5-6,8-9,14H2,1-2H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine?
1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine has a molecular weight of 253.30 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine is sourced from PubChem (CID 82354144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).