3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide

C13H18N2O3 — CID 115677046

IUPAC3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
SMILESCC(CC(N)=O)NCc1cccc2c1OCCO2
InChIInChI=1S/C13H18N2O3/c1-9(7-12(14)16)15-8-10-3-2-4-11-13(10)18-6-5-17-11/h2-4,9,15H,5-8H2,1H3,(H2,14,16)
InChIKeySXULWGBEEGOSHF-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.81
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide

3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide (PubChem CID 115677046) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
PubChem CID115677046
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
SMILESCC(CC(N)=O)NCc1cccc2c1OCCO2
InChIInChI=1S/C13H18N2O3/c1-9(7-12(14)16)15-8-10-3-2-4-11-13(10)18-6-5-17-11/h2-4,9,15H,5-8H2,1H3,(H2,14,16)
InChIKeySXULWGBEEGOSHF-UHFFFAOYSA-N
XLogP0.81
TPSA73.58 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 ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-4-ylmethylamino)butanamide
CID 115676498
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
(2S)-2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propane-1,2-diamine
CID 104867725
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642
methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate
CID 43583941
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanamide
CID 115595938
2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 114176310
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethylpentan-2-amine
CID 63843116
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
CID 115676613
(1R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81348346

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide (CID 115677046) is 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide is CC(CC(N)=O)NCc1cccc2c1OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide?
The InChIKey is SXULWGBEEGOSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(7-12(14)16)15-8-10-3-2-4-11-13(10)18-6-5-17-11/h2-4,9,15H,5-8H2,1H3,(H2,14,16).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide?
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide has a molecular weight of 250.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide is sourced from PubChem (CID 115677046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).