3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol

C23H29NO — CID 13281987

IUPAC3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
SMILESOc1cccc(C23CCCCC2CN(CCc2ccccc2)CC3)c1
InChIInChI=1S/C23H29NO/c25-22-11-6-10-20(17-22)23-13-5-4-9-21(23)18-24(16-14-23)15-12-19-7-2-1-3-8-19/h1-3,6-8,10-11,17,21,25H,4-5,9,12-16,18H2
InChIKeyRZQYAGNFCZDLPG-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.77
Rot. Bonds4

About 3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol

3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol (PubChem CID 13281987) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol.

Molecular Properties

Compound Name3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
PubChem CID13281987
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
SMILESOc1cccc(C23CCCCC2CN(CCc2ccccc2)CC3)c1
InChIInChI=1S/C23H29NO/c25-22-11-6-10-20(17-22)23-13-5-4-9-21(23)18-24(16-14-23)15-12-19-7-2-1-3-8-19/h1-3,6-8,10-11,17,21,25H,4-5,9,12-16,18H2
InChIKeyRZQYAGNFCZDLPG-UHFFFAOYSA-N
XLogP4.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476
3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide
CID 173446342
3-[(1R,5R)-9-methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]phenol
CID 170906272
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
CID 57274064
3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
CID 19435441
3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol
CID 70606212
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771773

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
The IUPAC name of 3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol (CID 13281987) is 3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol.
What is the SMILES notation for 3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
The canonical SMILES for 3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol is Oc1cccc(C23CCCCC2CN(CCc2ccccc2)CC3)c1.
What is the InChIKey of 3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
The InChIKey is RZQYAGNFCZDLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO/c25-22-11-6-10-20(17-22)23-13-5-4-9-21(23)18-24(16-14-23)15-12-19-7-2-1-3-8-19/h1-3,6-8,10-11,17,21,25H,4-5,9,12-16,18H2.
What are the key properties of 3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol has a molecular weight of 335.49 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol is sourced from PubChem (CID 13281987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).