N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide

C12H16N2O3 — CID 62638983

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C12H16N2O3/c1-8(13-2)12(15)14-6-9-4-3-5-10-11(9)17-7-16-10/h3-5,8,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyIUNPUPFJLMSUNR-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.64
Rot. Bonds4

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

N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide (PubChem CID 62638983) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
PubChem CID62638983
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C12H16N2O3/c1-8(13-2)12(15)14-6-9-4-3-5-10-11(9)17-7-16-10/h3-5,8,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyIUNPUPFJLMSUNR-UHFFFAOYSA-N
XLogP0.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide
CID 61211349
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 61211918
2-amino-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutanamide
CID 76895703
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
(2R)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)pentanamide
CID 103795712
N-(1,3-benzodioxol-4-ylmethyl)-2-(butan-2-ylamino)acetamide
CID 61212289
2-amino-N-(1,3-benzodioxol-4-ylmethyl)hexanamide
CID 61212479
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide
CID 61211160
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
CID 43583994

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide (CID 62638983) is N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide is CNC(C)C(=O)NCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide?
The InChIKey is IUNPUPFJLMSUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(13-2)12(15)14-6-9-4-3-5-10-11(9)17-7-16-10/h3-5,8,13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide?
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide has a molecular weight of 236.27 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide is sourced from PubChem (CID 62638983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).