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

C16H29N5 — CID 79960941

IUPACN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccnn1CCC)C1CN2CCN1CC2
InChIInChI=1S/C16H29N5/c1-3-6-17-16(14-5-7-18-21(14)8-4-2)15-13-19-9-11-20(15)12-10-19/h5,7,15-17H,3-4,6,8-13H2,1-2H3
InChIKeyQLAOGENXOOZOFN-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.33
Rot. Bonds7

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

N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 79960941) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID79960941
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccnn1CCC)C1CN2CCN1CC2
InChIInChI=1S/C16H29N5/c1-3-6-17-16(14-5-7-18-21(14)8-4-2)15-13-19-9-11-20(15)12-10-19/h5,7,15-17H,3-4,6,8-13H2,1-2H3
InChIKeyQLAOGENXOOZOFN-UHFFFAOYSA-N
XLogP1.33
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine (CID 79960941) is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccnn1CCC)C1CN2CCN1CC2.
What is the InChIKey of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is QLAOGENXOOZOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5/c1-3-6-17-16(14-5-7-18-21(14)8-4-2)15-13-19-9-11-20(15)12-10-19/h5,7,15-17H,3-4,6,8-13H2,1-2H3.
What are the key properties of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 79960941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).