2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine

C15H19N3O2 — CID 106757117

IUPAC2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1ccc2c(c1)OC(C)(C)O2)c1ccnn1C
InChIInChI=1S/C15H19N3O2/c1-10(12-7-8-16-18(12)4)17-11-5-6-13-14(9-11)20-15(2,3)19-13/h5-10,17H,1-4H3
InChIKeyIAYVEVYLJYNAFF-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.10
Rot. Bonds3

About 2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine

2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 106757117) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine
PubChem CID106757117
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1ccc2c(c1)OC(C)(C)O2)c1ccnn1C
InChIInChI=1S/C15H19N3O2/c1-10(12-7-8-16-18(12)4)17-11-5-6-13-14(9-11)20-15(2,3)19-13/h5-10,17H,1-4H3
InChIKeyIAYVEVYLJYNAFF-UHFFFAOYSA-N
XLogP3.10
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine (CID 106757117) is 2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine is CC(Nc1ccc2c(c1)OC(C)(C)O2)c1ccnn1C.
What is the InChIKey of 2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is IAYVEVYLJYNAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10(12-7-8-16-18(12)4)17-11-5-6-13-14(9-11)20-15(2,3)19-13/h5-10,17H,1-4H3.
What are the key properties of 2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine?
2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 273.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 106757117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).