1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol

C20H31NO — CID 82215778

IUPAC1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol
SMILESCc1ccc(C(O)CN2CC3(C)CC2CC(C)(C)C3)cc1C
InChIInChI=1S/C20H31NO/c1-14-6-7-16(8-15(14)2)18(22)11-21-13-20(5)10-17(21)9-19(3,4)12-20/h6-8,17-18,22H,9-13H2,1-5H3
InChIKeyGXWHMAWDUVAPMD-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.24
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol

1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol (PubChem CID 82215778) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol
PubChem CID82215778
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol
SMILESCc1ccc(C(O)CN2CC3(C)CC2CC(C)(C)C3)cc1C
InChIInChI=1S/C20H31NO/c1-14-6-7-16(8-15(14)2)18(22)11-21-13-20(5)10-17(21)9-19(3,4)12-20/h6-8,17-18,22H,9-13H2,1-5H3
InChIKeyGXWHMAWDUVAPMD-UHFFFAOYSA-N
XLogP4.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol with MolForge

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Related Compounds

1-(furan-2-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol
CID 82216582
(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butane-1,3-diol
CID 6708353
(2S)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-2-ol
CID 124723853
1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol
CID 79038375
(2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
CID 98671631
(2R)-1-phenoxy-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
CID 8008086
(2R)-1-(2-chloro-4-fluorophenoxy)-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
CID 2360061
1-(3,4-dimethylphenyl)-2-(2,2,6-trimethylmorpholin-4-yl)ethanol
CID 48632369
(2R)-1-[(3-methoxyphenyl)methoxy]-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
CID 124719155
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]propan-2-ol
CID 95610555
(1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 77086156
1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 130848658

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol (CID 82215778) is 1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol is Cc1ccc(C(O)CN2CC3(C)CC2CC(C)(C)C3)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol?
The InChIKey is GXWHMAWDUVAPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-14-6-7-16(8-15(14)2)18(22)11-21-13-20(5)10-17(21)9-19(3,4)12-20/h6-8,17-18,22H,9-13H2,1-5H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol?
1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol has a molecular weight of 301.47 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanol is sourced from PubChem (CID 82215778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).