N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride

C18H29ClN2O — CID 120966598

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
SMILESCc1cccc(C)c1OCCN(C)C1CC2CCC(C1)N2.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-13-5-4-6-14(2)18(13)21-10-9-20(3)17-11-15-7-8-16(12-17)19-15;/h4-6,15-17,19H,7-12H2,1-3H3;1H
InChIKeyVWVFYLIXGXAWQI-UHFFFAOYSA-N
MW324.90 g/mol
LogP3.32
Rot. Bonds5

About N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride

N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride (PubChem CID 120966598) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
PubChem CID120966598
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
SMILESCc1cccc(C)c1OCCN(C)C1CC2CCC(C1)N2.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-13-5-4-6-14(2)18(13)21-10-9-20(3)17-11-15-7-8-16(12-17)19-15;/h4-6,15-17,19H,7-12H2,1-3H3;1H
InChIKeyVWVFYLIXGXAWQI-UHFFFAOYSA-N
XLogP3.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride (CID 120966598) is N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride is Cc1cccc(C)c1OCCN(C)C1CC2CCC(C1)N2.Cl.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The InChIKey is VWVFYLIXGXAWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.ClH/c1-13-5-4-6-14(2)18(13)21-10-9-20(3)17-11-15-7-8-16(12-17)19-15;/h4-6,15-17,19H,7-12H2,1-3H3;1H.
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride is sourced from PubChem (CID 120966598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).