2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C16H23NO2 — CID 67692830

IUPAC2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCOc1cccc(C2C3CCCCC3CCN2O)c1
InChIInChI=1S/C16H23NO2/c1-19-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17(16)18/h4,6-7,11-12,15-16,18H,2-3,5,8-10H2,1H3
InChIKeyYAVFWSABMUEBEV-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.64
Rot. Bonds2

About 2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 67692830) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID67692830
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCOc1cccc(C2C3CCCCC3CCN2O)c1
InChIInChI=1S/C16H23NO2/c1-19-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17(16)18/h4,6-7,11-12,15-16,18H,2-3,5,8-10H2,1H3
InChIKeyYAVFWSABMUEBEV-UHFFFAOYSA-N
XLogP3.64
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
CID 19802591
2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole
CID 10753792
1-cyclopropyl-3-methoxybenzene;methanol
CID 70274289
2-(3-methoxyphenyl)-1-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridine
CID 10849883
2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 83841819
(3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154523461
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
2-(3-methoxyphenyl)-1,3-dimethylimidazolidine
CID 14361742
4-(3-methoxyphenyl)-4,6-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 102894880
N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 75499007

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 67692830) is 2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is COc1cccc(C2C3CCCCC3CCN2O)c1.
What is the InChIKey of 2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is YAVFWSABMUEBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-19-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17(16)18/h4,6-7,11-12,15-16,18H,2-3,5,8-10H2,1H3.
What are the key properties of 2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 261.36 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(3-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 67692830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).