1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol

C15H23NO3 — CID 115627491

IUPAC1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
SMILESCC(NCC(O)c1ccc2c(c1)OCO2)C(C)(C)C
InChIInChI=1S/C15H23NO3/c1-10(15(2,3)4)16-8-12(17)11-5-6-13-14(7-11)19-9-18-13/h5-7,10,12,16-17H,8-9H2,1-4H3
InChIKeyIFVGIVGFDTZKEB-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.47
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol

1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol (PubChem CID 115627491) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
PubChem CID115627491
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
SMILESCC(NCC(O)c1ccc2c(c1)OCO2)C(C)(C)C
InChIInChI=1S/C15H23NO3/c1-10(15(2,3)4)16-8-12(17)11-5-6-13-14(7-11)19-9-18-13/h5-7,10,12,16-17H,8-9H2,1-4H3
InChIKeyIFVGIVGFDTZKEB-UHFFFAOYSA-N
XLogP2.47
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
CID 83176928
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
CID 81395922
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
CID 82722356
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
(1S)-1-(1,3-benzodioxol-5-yl)-2-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]ethanol
CID 95264989
2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol
CID 62517096
1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol
CID 106229715
(1R)-2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-1-naphthalen-2-ylethanol
CID 124562243
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol (CID 115627491) is 1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol is CC(NCC(O)c1ccc2c(c1)OCO2)C(C)(C)C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol?
The InChIKey is IFVGIVGFDTZKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(15(2,3)4)16-8-12(17)11-5-6-13-14(7-11)19-9-18-13/h5-7,10,12,16-17H,8-9H2,1-4H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol has a molecular weight of 265.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol is sourced from PubChem (CID 115627491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).