(1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol

C17H25NO — CID 102727152

IUPAC(1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C17H25NO/c1-13(19)14-8-10-16(11-9-14)18-12-4-6-15-5-2-3-7-17(15)18/h8-11,13,15,17,19H,2-7,12H2,1H3/t13-,15-,17-/m1/s1
InChIKeyUCDMAXCKCTUTJV-FRFSOERESA-N
MW259.39 g/mol
LogP3.90
Rot. Bonds2

About (1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol

(1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol (PubChem CID 102727152) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol
PubChem CID102727152
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C17H25NO/c1-13(19)14-8-10-16(11-9-14)18-12-4-6-15-5-2-3-7-17(15)18/h8-11,13,15,17,19H,2-7,12H2,1H3/t13-,15-,17-/m1/s1
InChIKeyUCDMAXCKCTUTJV-FRFSOERESA-N
XLogP3.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol?
The IUPAC name of (1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol (CID 102727152) is (1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol?
The canonical SMILES for (1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol is C[C@@H](O)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cc1.
What is the InChIKey of (1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol?
The InChIKey is UCDMAXCKCTUTJV-FRFSOERESA-N. The full InChI is InChI=1S/C17H25NO/c1-13(19)14-8-10-16(11-9-14)18-12-4-6-15-5-2-3-7-17(15)18/h8-11,13,15,17,19H,2-7,12H2,1H3/t13-,15-,17-/m1/s1.
What are the key properties of (1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol?
(1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol has a molecular weight of 259.39 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol is sourced from PubChem (CID 102727152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).