3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide

C15H22N2O4 — CID 104580505

IUPAC3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H22N2O4/c1-15(2,8-14(16)19)17-9-11(18)10-3-4-12-13(7-10)21-6-5-20-12/h3-4,7,11,17-18H,5-6,8-9H2,1-2H3,(H2,16,19)
InChIKeyKTMNECXAUUGWIK-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.73
Rot. Bonds6

About 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide (PubChem CID 104580505) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide
PubChem CID104580505
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H22N2O4/c1-15(2,8-14(16)19)17-9-11(18)10-3-4-12-13(7-10)21-6-5-20-12/h3-4,7,11,17-18H,5-6,8-9H2,1-2H3,(H2,16,19)
InChIKeyKTMNECXAUUGWIK-UHFFFAOYSA-N
XLogP0.73
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol
CID 103746683
1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-N-methylacetamide
CID 60901783
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
CID 82313552
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-2-methylpropane-1,2-diol
CID 66184838
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)butanamide
CID 65233837
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]benzamide
CID 119099537
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol
CID 60897392
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide?
The IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide (CID 104580505) is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide.
What is the SMILES notation for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide?
The canonical SMILES for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide is CC(C)(CC(N)=O)NCC(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide?
The InChIKey is KTMNECXAUUGWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,8-14(16)19)17-9-11(18)10-3-4-12-13(7-10)21-6-5-20-12/h3-4,7,11,17-18H,5-6,8-9H2,1-2H3,(H2,16,19).
What are the key properties of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide?
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide has a molecular weight of 294.35 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide is sourced from PubChem (CID 104580505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).