(1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol

C18H27NO2 — CID 162629099

IUPAC(1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cc(C)c(CN2[C@@H]3CCC[C@H]2CC(O)C3)cc1C
InChIInChI=1S/C18H27NO2/c1-12-8-18(21-3)13(2)7-14(12)11-19-15-5-4-6-16(19)10-17(20)9-15/h7-8,15-17,20H,4-6,9-11H2,1-3H3/t15-,16+,17?
InChIKeyMGQRRGNFAWUDLA-SJPCQFCGSA-N
MW289.42 g/mol
LogP3.19
Rot. Bonds3

About (1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol

(1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 162629099) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name(1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID162629099
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cc(C)c(CN2[C@@H]3CCC[C@H]2CC(O)C3)cc1C
InChIInChI=1S/C18H27NO2/c1-12-8-18(21-3)13(2)7-14(12)11-19-15-5-4-6-16(19)10-17(20)9-15/h7-8,15-17,20H,4-6,9-11H2,1-3H3/t15-,16+,17?
InChIKeyMGQRRGNFAWUDLA-SJPCQFCGSA-N
XLogP3.19
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-[(4,5-dimethoxy-2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61235946
8-[(5-amino-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63764113
2-[1-cyclohexyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45235277
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methylpiperidine
CID 2846019
(2S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-methylpiperidine
CID 30982048
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 106788235
(1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 92600609
(1S,8aS)-1-cyclohexyl-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 1353365
5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 65344235
9-[(3,4,5-trimethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonane
CID 129191839
2-[(2R)-1-(2,2-dimethylpropyl)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51903120
8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966276

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of (1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol (CID 162629099) is (1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for (1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for (1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol is COc1cc(C)c(CN2[C@@H]3CCC[C@H]2CC(O)C3)cc1C.
What is the InChIKey of (1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is MGQRRGNFAWUDLA-SJPCQFCGSA-N. The full InChI is InChI=1S/C18H27NO2/c1-12-8-18(21-3)13(2)7-14(12)11-19-15-5-4-6-16(19)10-17(20)9-15/h7-8,15-17,20H,4-6,9-11H2,1-3H3/t15-,16+,17?.
What are the key properties of (1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol?
(1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 289.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 162629099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).