1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol

C16H25NO3 — CID 103746683

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol
SMILESCCC(C)(CC)NCC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO3/c1-4-16(3,5-2)17-11-13(18)12-6-7-14-15(10-12)20-9-8-19-14/h6-7,10,13,17-18H,4-5,8-9,11H2,1-3H3
InChIKeyDNACFPBUMAJJQH-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.66
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol (PubChem CID 103746683) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol
PubChem CID103746683
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol
SMILESCCC(C)(CC)NCC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO3/c1-4-16(3,5-2)17-11-13(18)12-6-7-14-15(10-12)20-9-8-19-14/h6-7,10,13,17-18H,4-5,8-9,11H2,1-3H3
InChIKeyDNACFPBUMAJJQH-UHFFFAOYSA-N
XLogP2.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide
CID 104580505
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylbutan-2-yl)amino]ethanol
CID 63964682
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100
2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol
CID 62517096
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-2-methylpropane-1,2-diol
CID 66184838
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol
CID 60897392
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-4-methylpentan-2-ol
CID 107152410
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenyl)ethanol
CID 62792009
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
CID 94954558

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol (CID 103746683) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol is CCC(C)(CC)NCC(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol?
The InChIKey is DNACFPBUMAJJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-16(3,5-2)17-11-13(18)12-6-7-14-15(10-12)20-9-8-19-14/h6-7,10,13,17-18H,4-5,8-9,11H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol has a molecular weight of 279.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol is sourced from PubChem (CID 103746683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).