1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol

C12H17NO3 — CID 82080447

IUPAC1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
SMILESCC(c1ccc2c(c1)OCCO2)C(O)CN
InChIInChI=1S/C12H17NO3/c1-8(10(14)7-13)9-2-3-11-12(6-9)16-5-4-15-11/h2-3,6,8,10,14H,4-5,7,13H2,1H3
InChIKeyNOEMTAQXLPVVTB-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.88
Rot. Bonds3

About 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol

1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol (PubChem CID 82080447) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol.

Molecular Properties

Compound Name1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
PubChem CID82080447
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
SMILESCC(c1ccc2c(c1)OCCO2)C(O)CN
InChIInChI=1S/C12H17NO3/c1-8(10(14)7-13)9-2-3-11-12(6-9)16-5-4-15-11/h2-3,6,8,10,14H,4-5,7,13H2,1H3
InChIKeyNOEMTAQXLPVVTB-UHFFFAOYSA-N
XLogP0.88
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1,3-diamine
CID 83922116
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol
CID 65189758
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653
6-(3-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 66470243
6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 83051147
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentan-3-amine
CID 79298713
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride
CID 171268724
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol
CID 171268725
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-1-amine
CID 70125618
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylpentan-3-ol
CID 65189565

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol?
The IUPAC name of 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol (CID 82080447) is 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol.
What is the SMILES notation for 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol?
The canonical SMILES for 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol is CC(c1ccc2c(c1)OCCO2)C(O)CN.
What is the InChIKey of 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol?
The InChIKey is NOEMTAQXLPVVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(10(14)7-13)9-2-3-11-12(6-9)16-5-4-15-11/h2-3,6,8,10,14H,4-5,7,13H2,1H3.
What are the key properties of 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol?
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol has a molecular weight of 223.27 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol is sourced from PubChem (CID 82080447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).