(3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol

C13H19NO3 — CID 97177429

IUPAC(3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol
SMILESCCN[C@@H](CCO)c1cccc2c1OCCO2
InChIInChI=1S/C13H19NO3/c1-2-14-11(6-7-15)10-4-3-5-12-13(10)17-9-8-16-12/h3-5,11,14-15H,2,6-9H2,1H3/t11-/m0/s1
InChIKeyDUGVGQBFVVTFJR-NSHDSACASA-N
MW237.30 g/mol
LogP1.49
Rot. Bonds5

About (3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol

(3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol (PubChem CID 97177429) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol
PubChem CID97177429
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol
SMILESCCN[C@@H](CCO)c1cccc2c1OCCO2
InChIInChI=1S/C13H19NO3/c1-2-14-11(6-7-15)10-4-3-5-12-13(10)17-9-8-16-12/h3-5,11,14-15H,2,6-9H2,1H3/t11-/m0/s1
InChIKeyDUGVGQBFVVTFJR-NSHDSACASA-N
XLogP1.49
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol
CID 111449228
1-(2,3-dihydro-1,4-benzodioxin-5-yl)pentylhydrazine
CID 105293760
[1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylidenepentyl]hydrazine
CID 105320330
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
N-[2,3-dihydro-1,4-benzodioxin-5-yl(furan-2-yl)methyl]ethanamine
CID 105146902
N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
CID 105099624
N-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
CID 105106296
N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine
CID 105162028
(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride
CID 171233250
N-[2,3-dihydro-1,4-benzodioxin-5-yl-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102841110
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 114984068
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
CID 171213621

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol?
The IUPAC name of (3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol (CID 97177429) is (3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol.
What is the SMILES notation for (3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol?
The canonical SMILES for (3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol is CCN[C@@H](CCO)c1cccc2c1OCCO2.
What is the InChIKey of (3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol?
The InChIKey is DUGVGQBFVVTFJR-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-14-11(6-7-15)10-4-3-5-12-13(10)17-9-8-16-12/h3-5,11,14-15H,2,6-9H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol?
(3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol has a molecular weight of 237.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol is sourced from PubChem (CID 97177429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).