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

C16H25NO3 — CID 111467932

IUPAC5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol
SMILESCC(O)CC(C)(C)CNCc1cccc2c1OCCO2
InChIInChI=1S/C16H25NO3/c1-12(18)9-16(2,3)11-17-10-13-5-4-6-14-15(13)20-8-7-19-14/h4-6,12,17-18H,7-11H2,1-3H3
InChIKeyXRDXRNIIFYLTHW-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.34
Rot. Bonds6

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

5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol (PubChem CID 111467932) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol
PubChem CID111467932
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol
SMILESCC(O)CC(C)(C)CNCc1cccc2c1OCCO2
InChIInChI=1S/C16H25NO3/c1-12(18)9-16(2,3)11-17-10-13-5-4-6-14-15(13)20-8-7-19-14/h4-6,12,17-18H,7-11H2,1-3H3
InChIKeyXRDXRNIIFYLTHW-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol with MolForge

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Related Compounds

(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81412255
2-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 103845516
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79552048
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol
CID 111468654
4-(1,3-benzodioxol-4-ylmethylamino)-3,3-dimethylbutan-1-ol
CID 103708055
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanamide
CID 115595938
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol (CID 111467932) is 5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol is CC(O)CC(C)(C)CNCc1cccc2c1OCCO2.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol?
The InChIKey is XRDXRNIIFYLTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(18)9-16(2,3)11-17-10-13-5-4-6-14-15(13)20-8-7-19-14/h4-6,12,17-18H,7-11H2,1-3H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol?
5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol has a molecular weight of 279.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 111467932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).