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

C14H21NO3 — CID 65189758

IUPAC1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol
SMILESCCCC(O)C(CN)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO3/c1-2-3-12(16)11(9-15)10-4-5-13-14(8-10)18-7-6-17-13/h4-5,8,11-12,16H,2-3,6-7,9,15H2,1H3
InChIKeyOAHMIKPPAUWUDC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.66
Rot. Bonds5

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

1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol (PubChem CID 65189758) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol.

Molecular Properties

Compound Name1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol
PubChem CID65189758
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol
SMILESCCCC(O)C(CN)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO3/c1-2-3-12(16)11(9-15)10-4-5-13-14(8-10)18-7-6-17-13/h4-5,8,11-12,16H,2-3,6-7,9,15H2,1H3
InChIKeyOAHMIKPPAUWUDC-UHFFFAOYSA-N
XLogP1.66
TPSA64.71 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 ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
CID 82080447
1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylpentan-3-ol
CID 65189565
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpropan-1-ol
CID 65189468
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-naphthalen-2-ylpentan-1-ol
CID 158603374
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxypentan-1-ol
CID 116711365
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylpropan-1-ol
CID 65189566
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-4-ylpropan-1-ol
CID 80525401

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol?
The IUPAC name of 1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol (CID 65189758) is 1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol.
What is the SMILES notation for 1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol?
The canonical SMILES for 1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol is CCCC(O)C(CN)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol?
The InChIKey is OAHMIKPPAUWUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-12(16)11(9-15)10-4-5-13-14(8-10)18-7-6-17-13/h4-5,8,11-12,16H,2-3,6-7,9,15H2,1H3.
What are the key properties of 1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol?
1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol has a molecular weight of 251.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol is sourced from PubChem (CID 65189758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).