2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide

C13H18N2O3 — CID 43583994

IUPAC2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNCc1cccc2c1OCO2
InChIInChI=1S/C13H18N2O3/c1-9(2)15-12(16)7-14-6-10-4-3-5-11-13(10)18-8-17-11/h3-5,9,14H,6-8H2,1-2H3,(H,15,16)
InChIKeyPSZSAXOANTUROM-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.03
Rot. Bonds5

About 2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide

2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide (PubChem CID 43583994) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
PubChem CID43583994
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNCc1cccc2c1OCO2
InChIInChI=1S/C13H18N2O3/c1-9(2)15-12(16)7-14-6-10-4-3-5-11-13(10)18-8-17-11/h3-5,9,14H,6-8H2,1-2H3,(H,15,16)
InChIKeyPSZSAXOANTUROM-UHFFFAOYSA-N
XLogP1.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide (CID 43583994) is 2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide is CC(C)NC(=O)CNCc1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide?
The InChIKey is PSZSAXOANTUROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)15-12(16)7-14-6-10-4-3-5-11-13(10)18-8-17-11/h3-5,9,14H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide?
2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide has a molecular weight of 250.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide is sourced from PubChem (CID 43583994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).