3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol

C14H21NO3 — CID 81414096

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO3/c1-14(2,10-16)9-15-8-11-3-4-12-13(7-11)18-6-5-17-12/h3-4,7,15-16H,5-6,8-10H2,1-2H3
InChIKeyXNBITLQAGGBWGH-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.57
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol (PubChem CID 81414096) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
PubChem CID81414096
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO3/c1-14(2,10-16)9-15-8-11-3-4-12-13(7-11)18-6-5-17-12/h3-4,7,15-16H,5-6,8-10H2,1-2H3
InChIKeyXNBITLQAGGBWGH-UHFFFAOYSA-N
XLogP1.57
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414337
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 60871062
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol
CID 106172825
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylbutan-1-ol
CID 64549119
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468364
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,2-dimethylbutane-1,4-diamine
CID 115204866
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963193
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65107806
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169664

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol (CID 81414096) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol is CC(C)(CO)CNCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol?
The InChIKey is XNBITLQAGGBWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,10-16)9-15-8-11-3-4-12-13(7-11)18-6-5-17-12/h3-4,7,15-16H,5-6,8-10H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 1.57, 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-6-ylmethylamino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 81414096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).