(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol

C14H16N2O3 — CID 71135700

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol
SMILESO[C@@H](CCn1ccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N2O3/c17-12(3-5-16-6-4-15-10-16)11-1-2-13-14(9-11)19-8-7-18-13/h1-2,4,6,9-10,12,17H,3,5,7-8H2/t12-/m0/s1
InChIKeySJECOMHBLRJXNK-LBPRGKRZSA-N
MW260.29 g/mol
LogP1.78
Rot. Bonds4

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol (PubChem CID 71135700) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol
PubChem CID71135700
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol
SMILESO[C@@H](CCn1ccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N2O3/c17-12(3-5-16-6-4-15-10-16)11-1-2-13-14(9-11)19-8-7-18-13/h1-2,4,6,9-10,12,17H,3,5,7-8H2/t12-/m0/s1
InChIKeySJECOMHBLRJXNK-LBPRGKRZSA-N
XLogP1.78
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine
CID 16641652
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine
CID 97096373
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529055
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one
CID 63769047
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 82105523
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoropentan-1-ol
CID 115515355
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103006160
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 17065336

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol (CID 71135700) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol is O[C@@H](CCn1ccnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol?
The InChIKey is SJECOMHBLRJXNK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-12(3-5-16-6-4-15-10-16)11-1-2-13-14(9-11)19-8-7-18-13/h1-2,4,6,9-10,12,17H,3,5,7-8H2/t12-/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol has a molecular weight of 260.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol is sourced from PubChem (CID 71135700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).