N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide

C13H17NO3 — CID 61149994

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C13H17NO3/c1-13(2,3)12(15)14-7-9-5-4-6-10-11(9)17-8-16-10/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyHARHPNIUMYEYKS-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.08
Rot. Bonds2

About N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide

N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide (PubChem CID 61149994) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
PubChem CID61149994
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C13H17NO3/c1-13(2,3)12(15)14-7-9-5-4-6-10-11(9)17-8-16-10/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyHARHPNIUMYEYKS-UHFFFAOYSA-N
XLogP2.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutanamide
CID 76895703
N-(1,3-benzodioxol-4-ylmethyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605263
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 61211918
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 112738825
N-(1,3-benzodioxol-4-ylmethyl)-4-hydroxybutanamide
CID 79192354
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide
CID 61211349
(2R)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)pentanamide
CID 103795712

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide (CID 61149994) is N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide?
The InChIKey is HARHPNIUMYEYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)12(15)14-7-9-5-4-6-10-11(9)17-8-16-10/h4-6H,7-8H2,1-3H3,(H,14,15).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide?
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide has a molecular weight of 235.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 61149994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).