(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

C19H30N2O — CID 6546679

IUPAC(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCCN(CC)c1ccc([C@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1
InChIInChI=1S/C19H30N2O/c1-3-21(4-2)16-10-8-15(9-11-16)18-17-7-5-6-12-19(17,22)13-14-20-18/h8-11,17-18,20,22H,3-7,12-14H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyRQVBGXAJFORDKD-OTWHNJEPSA-N
MW302.46 g/mol
LogP3.49
Rot. Bonds4

About (1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 6546679) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID6546679
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESCCN(CC)c1ccc([C@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1
InChIInChI=1S/C19H30N2O/c1-3-21(4-2)16-10-8-15(9-11-16)18-17-7-5-6-12-19(17,22)13-14-20-18/h8-11,17-18,20,22H,3-7,12-14H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyRQVBGXAJFORDKD-OTWHNJEPSA-N
XLogP3.49
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of (1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 6546679) is (1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for (1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for (1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is CCN(CC)c1ccc([C@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1.
What is the InChIKey of (1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is RQVBGXAJFORDKD-OTWHNJEPSA-N. The full InChI is InChI=1S/C19H30N2O/c1-3-21(4-2)16-10-8-15(9-11-16)18-17-7-5-6-12-19(17,22)13-14-20-18/h8-11,17-18,20,22H,3-7,12-14H2,1-2H3/t17-,18+,19-/m0/s1.
What are the key properties of (1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 302.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 6546679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).