1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol

C21H33NO2 — CID 20543096

IUPAC1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol
SMILESCC1CC(C)(C)N(CC(O)COc2ccccc2)C2CCCCC12
InChIInChI=1S/C21H33NO2/c1-16-13-21(2,3)22(20-12-8-7-11-19(16)20)14-17(23)15-24-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-20,23H,7-8,11-15H2,1-3H3
InChIKeyGQQGMVLKQNJAIB-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.11
Rot. Bonds5

About 1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol

1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol (PubChem CID 20543096) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol
PubChem CID20543096
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol
SMILESCC1CC(C)(C)N(CC(O)COc2ccccc2)C2CCCCC12
InChIInChI=1S/C21H33NO2/c1-16-13-21(2,3)22(20-12-8-7-11-19(16)20)14-17(23)15-24-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-20,23H,7-8,11-15H2,1-3H3
InChIKeyGQQGMVLKQNJAIB-UHFFFAOYSA-N
XLogP4.11
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol with MolForge

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Related Compounds

(2S)-1-[(2R)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423161
(2S)-1-[(2S)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423190
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 7447463
1-(2-methylpyrrolidin-1-yl)-3-phenoxypropan-2-ol
CID 3125455
1-[(2R)-2-hydroxy-3-phenoxypropyl]-4-methylpiperidin-4-ol
CID 59079798
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111113995
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 51422999
(2R)-1-phenoxy-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
CID 8008086
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 124721948
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
1-[3-(azepan-1-yl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111108788
cyclopentyl-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]methanone
CID 95934856

Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol?
The IUPAC name of 1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol (CID 20543096) is 1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol.
What is the SMILES notation for 1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol?
The canonical SMILES for 1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol is CC1CC(C)(C)N(CC(O)COc2ccccc2)C2CCCCC12.
What is the InChIKey of 1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol?
The InChIKey is GQQGMVLKQNJAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-16-13-21(2,3)22(20-12-8-7-11-19(16)20)14-17(23)15-24-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-20,23H,7-8,11-15H2,1-3H3.
What are the key properties of 1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol?
1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol has a molecular weight of 331.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol is sourced from PubChem (CID 20543096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).