1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine

C15H23N3 — CID 79974405

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1CC(N)C1CN2CCN1CC2
InChIInChI=1S/C15H23N3/c1-12-4-2-3-5-13(12)10-14(16)15-11-17-6-8-18(15)9-7-17/h2-5,14-15H,6-11,16H2,1H3
InChIKeyZXZQCSTZXCQDTQ-UHFFFAOYSA-N
MW245.37 g/mol
LogP0.86
Rot. Bonds3

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine (PubChem CID 79974405) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine
PubChem CID79974405
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1CC(N)C1CN2CCN1CC2
InChIInChI=1S/C15H23N3/c1-12-4-2-3-5-13(12)10-14(16)15-11-17-6-8-18(15)9-7-17/h2-5,14-15H,6-11,16H2,1H3
InChIKeyZXZQCSTZXCQDTQ-UHFFFAOYSA-N
XLogP0.86
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 79974773
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine
CID 79968785
2-(5-bromothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
CID 79970216
(1R)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)propan-1-amine
CID 104932147
1-(4-methylmorpholin-2-yl)-2-(2-methylphenyl)ethanamine
CID 79093432
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105373530
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine
CID 79969201
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol
CID 79969739
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine
CID 79974601
1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine
CID 79969351
2-(2-methylphenyl)-1-(3-tricyclo[3.2.1.02,4]octanyl)ethanamine
CID 114097065
1-(4-butylcyclohexyl)-2-(2-methylphenyl)ethanamine
CID 63528058

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine (CID 79974405) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine is Cc1ccccc1CC(N)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine?
The InChIKey is ZXZQCSTZXCQDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-12-4-2-3-5-13(12)10-14(16)15-11-17-6-8-18(15)9-7-17/h2-5,14-15H,6-11,16H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine has a molecular weight of 245.37 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine is sourced from PubChem (CID 79974405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).