1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

C18H27NO2 — CID 53271401

IUPAC1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCCOc1ccccc1CC1NCCC2(O)CCCCC12
InChIInChI=1S/C18H27NO2/c1-2-21-17-9-4-3-7-14(17)13-16-15-8-5-6-10-18(15,20)11-12-19-16/h3-4,7,9,15-16,19-20H,2,5-6,8,10-13H2,1H3
InChIKeyDGTAXCKSKUCKID-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.91
Rot. Bonds4

About 1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 53271401) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID53271401
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCCOc1ccccc1CC1NCCC2(O)CCCCC12
InChIInChI=1S/C18H27NO2/c1-2-21-17-9-4-3-7-14(17)13-16-15-8-5-6-10-18(15,20)11-12-19-16/h3-4,7,9,15-16,19-20H,2,5-6,8,10-13H2,1H3
InChIKeyDGTAXCKSKUCKID-UHFFFAOYSA-N
XLogP2.91
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 53271401) is 1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is CCOc1ccccc1CC1NCCC2(O)CCCCC12.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is DGTAXCKSKUCKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-21-17-9-4-3-7-14(17)13-16-15-8-5-6-10-18(15,20)11-12-19-16/h3-4,7,9,15-16,19-20H,2,5-6,8,10-13H2,1H3.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 289.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 53271401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).