2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine

C17H26N2 — CID 83972707

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine
SMILESCc1ccc(C(CN)C2CN3CCC2CC3)cc1C
InChIInChI=1S/C17H26N2/c1-12-3-4-15(9-13(12)2)16(10-18)17-11-19-7-5-14(17)6-8-19/h3-4,9,14,16-17H,5-8,10-11,18H2,1-2H3
InChIKeyPPXMDMPBBZWWKL-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.69
Rot. Bonds3

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine

2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine (PubChem CID 83972707) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine
PubChem CID83972707
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine
SMILESCc1ccc(C(CN)C2CN3CCC2CC3)cc1C
InChIInChI=1S/C17H26N2/c1-12-3-4-15(9-13(12)2)16(10-18)17-11-19-7-5-14(17)6-8-19/h3-4,9,14,16-17H,5-8,10-11,18H2,1-2H3
InChIKeyPPXMDMPBBZWWKL-UHFFFAOYSA-N
XLogP2.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine (CID 83972707) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine is Cc1ccc(C(CN)C2CN3CCC2CC3)cc1C.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine?
The InChIKey is PPXMDMPBBZWWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-12-3-4-15(9-13(12)2)16(10-18)17-11-19-7-5-14(17)6-8-19/h3-4,9,14,16-17H,5-8,10-11,18H2,1-2H3.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine?
2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine has a molecular weight of 258.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine is sourced from PubChem (CID 83972707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).