N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

C18H28N2 — CID 43195096

IUPACN-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1cc(C)c(C(C)NC2CN3CCC2CC3)c(C)c1
InChIInChI=1S/C18H28N2/c1-12-9-13(2)18(14(3)10-12)15(4)19-17-11-20-7-5-16(17)6-8-20/h9-10,15-17,19H,5-8,11H2,1-4H3
InChIKeyPLSMSLMVNUQRHI-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.36
Rot. Bonds3

About N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43195096) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43195096
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1cc(C)c(C(C)NC2CN3CCC2CC3)c(C)c1
InChIInChI=1S/C18H28N2/c1-12-9-13(2)18(14(3)10-12)15(4)19-17-11-20-7-5-16(17)6-8-20/h9-10,15-17,19H,5-8,11H2,1-4H3
InChIKeyPLSMSLMVNUQRHI-UHFFFAOYSA-N
XLogP3.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 81374392
N-(2,4,6-trimethylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 60924563
N-propan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 20628086
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43545077
N-[1-(4-methoxyphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195066
N-[1-(2-bromophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195061
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763532
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 82774176
N-[1-(3-methoxyphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195069
N-(1-pyridin-2-ylethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43195052
N-[(1R)-1-(3-methylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364745
5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43201388

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43195096) is N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1cc(C)c(C(C)NC2CN3CCC2CC3)c(C)c1.
What is the InChIKey of N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is PLSMSLMVNUQRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-12-9-13(2)18(14(3)10-12)15(4)19-17-11-20-7-5-16(17)6-8-20/h9-10,15-17,19H,5-8,11H2,1-4H3.
What are the key properties of N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 272.44 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43195096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).