1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one

C15H28N2O2 — CID 81103680

IUPAC1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one
SMILESCCNC(C)CC(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H28N2O2/c1-3-16-12(2)10-14(18)17-9-8-15(19)7-5-4-6-13(15)11-17/h12-13,16,19H,3-11H2,1-2H3
InChIKeyOAXNSXALKYDWNB-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.53
Rot. Bonds4

About 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one (PubChem CID 81103680) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one.

Molecular Properties

Compound Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one
PubChem CID81103680
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one
SMILESCCNC(C)CC(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H28N2O2/c1-3-16-12(2)10-14(18)17-9-8-15(19)7-5-4-6-13(15)11-17/h12-13,16,19H,3-11H2,1-2H3
InChIKeyOAXNSXALKYDWNB-UHFFFAOYSA-N
XLogP1.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one?
The IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one (CID 81103680) is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one.
What is the SMILES notation for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one?
The canonical SMILES for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one is CCNC(C)CC(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one?
The InChIKey is OAXNSXALKYDWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-3-16-12(2)10-14(18)17-9-8-15(19)7-5-4-6-13(15)11-17/h12-13,16,19H,3-11H2,1-2H3.
What are the key properties of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one?
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one has a molecular weight of 268.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(ethylamino)butan-1-one is sourced from PubChem (CID 81103680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).