(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol

C13H19NO3 — CID 97031545

IUPAC(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
SMILESCCN[C@H](CCO)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO3/c1-2-14-11(5-6-15)10-3-4-12-13(9-10)17-8-7-16-12/h3-4,9,11,14-15H,2,5-8H2,1H3/t11-/m1/s1
InChIKeyPZDMQZRKBOBODG-LLVKDONJSA-N
MW237.30 g/mol
LogP1.49
Rot. Bonds5

About (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol

(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol (PubChem CID 97031545) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol.

Molecular Properties

Compound Name(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
PubChem CID97031545
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
SMILESCCN[C@H](CCO)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO3/c1-2-14-11(5-6-15)10-3-4-12-13(9-10)17-8-7-16-12/h3-4,9,11,14-15H,2,5-8H2,1H3/t11-/m1/s1
InChIKeyPZDMQZRKBOBODG-LLVKDONJSA-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

(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N',N'-triethylpropane-1,3-diamine
CID 79094602
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxy-N-ethylpropan-1-amine
CID 105143404
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-thiophen-2-ylpropan-1-amine
CID 115860962
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64652140
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol
CID 107772568
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(ethylamino)butan-1-ol
CID 115479324
2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64613831

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol?
The IUPAC name of (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol (CID 97031545) is (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol.
What is the SMILES notation for (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol?
The canonical SMILES for (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol is CCN[C@H](CCO)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol?
The InChIKey is PZDMQZRKBOBODG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-14-11(5-6-15)10-3-4-12-13(9-10)17-8-7-16-12/h3-4,9,11,14-15H,2,5-8H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol?
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-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 (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol is sourced from PubChem (CID 97031545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).