1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine

C16H25N3 — CID 79974764

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine
SMILESCNC(CCc1ccccc1)C1CN2CCN1CC2
InChIInChI=1S/C16H25N3/c1-17-15(8-7-14-5-3-2-4-6-14)16-13-18-9-11-19(16)12-10-18/h2-6,15-17H,7-13H2,1H3
InChIKeyOYTGEZWESWIISW-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.21
Rot. Bonds5

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine (PubChem CID 79974764) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine
PubChem CID79974764
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine
SMILESCNC(CCc1ccccc1)C1CN2CCN1CC2
InChIInChI=1S/C16H25N3/c1-17-15(8-7-14-5-3-2-4-6-14)16-13-18-9-11-19(16)12-10-18/h2-6,15-17H,7-13H2,1H3
InChIKeyOYTGEZWESWIISW-UHFFFAOYSA-N
XLogP1.21
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine (CID 79974764) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine is CNC(CCc1ccccc1)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine?
The InChIKey is OYTGEZWESWIISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-17-15(8-7-14-5-3-2-4-6-14)16-13-18-9-11-19(16)12-10-18/h2-6,15-17H,7-13H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine has a molecular weight of 259.40 g/mol, XLogP of 1.21, 5 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)-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 79974764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).