N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide

C13H18N2O3 — CID 79202322

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
SMILESCNCC(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-9(6-14-2)13(16)15-7-10-3-4-11-12(5-10)18-8-17-11/h3-5,9,14H,6-8H2,1-2H3,(H,15,16)
InChIKeyUAUVOSGEKFZNCB-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.89
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide (PubChem CID 79202322) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
PubChem CID79202322
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
SMILESCNCC(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-9(6-14-2)13(16)15-7-10-3-4-11-12(5-10)18-8-17-11/h3-5,9,14H,6-8H2,1-2H3,(H,15,16)
InChIKeyUAUVOSGEKFZNCB-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
2-(azetidin-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 116677298
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(methylamino)propanamide
CID 55096613
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717727
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpyridin-1-ium-1-yl)propanamide
CID 8876386
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide (CID 79202322) is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide is CNCC(C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide?
The InChIKey is UAUVOSGEKFZNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(6-14-2)13(16)15-7-10-3-4-11-12(5-10)18-8-17-11/h3-5,9,14H,6-8H2,1-2H3,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide has a molecular weight of 250.30 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide is sourced from PubChem (CID 79202322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).