2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride

C17H26ClNO3 — CID 158475051

IUPAC2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride
SMILESCOc1ccc(CN2CC3CCC2CC3)c(OC)c1OC.Cl
InChIInChI=1S/C17H25NO3.ClH/c1-19-15-9-6-13(16(20-2)17(15)21-3)11-18-10-12-4-7-14(18)8-5-12;/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3;1H
InChIKeyHGVFTMMREFZVFV-UHFFFAOYSA-N
MW327.85 g/mol
LogP3.51
Rot. Bonds5

About 2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride

2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride (PubChem CID 158475051) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is 2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride.

Molecular Properties

Compound Name2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride
PubChem CID158475051
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Name2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride
SMILESCOc1ccc(CN2CC3CCC2CC3)c(OC)c1OC.Cl
InChIInChI=1S/C17H25NO3.ClH/c1-19-15-9-6-13(16(20-2)17(15)21-3)11-18-10-12-4-7-14(18)8-5-12;/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3;1H
InChIKeyHGVFTMMREFZVFV-UHFFFAOYSA-N
XLogP3.51
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,8aR)-3-methyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792133
2-[(1S,5S)-9-[(2,3,4-trimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164696278
1-(4-methylcyclohexyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148357
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxybenzoic acid
CID 62018786
3,3-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 120781991
1-[(1R,2S)-2-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148341
1-[(2,3,4-trimethoxyphenyl)methyl]cyclopropan-1-ol
CID 117349180
1-(cycloheptylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 162432629
4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 782614
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127833

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride?
The IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride (CID 158475051) is 2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride.
What is the SMILES notation for 2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride?
The canonical SMILES for 2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride is COc1ccc(CN2CC3CCC2CC3)c(OC)c1OC.Cl.
What is the InChIKey of 2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride?
The InChIKey is HGVFTMMREFZVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3.ClH/c1-19-15-9-6-13(16(20-2)17(15)21-3)11-18-10-12-4-7-14(18)8-5-12;/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3;1H.
What are the key properties of 2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride?
2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride has a molecular weight of 327.85 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.2]octane;hydrochloride is sourced from PubChem (CID 158475051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).