1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine

C10H21N3 — CID 79969201

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine
SMILESCCCC(N)C1CN2CCN1CC2
InChIInChI=1S/C10H21N3/c1-2-3-9(11)10-8-12-4-6-13(10)7-5-12/h9-10H,2-8,11H2,1H3
InChIKeyRDPZXHDALIRMII-UHFFFAOYSA-N
MW183.30 g/mol
LogP0.11
Rot. Bonds3

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine (PubChem CID 79969201) has the molecular formula C10H21N3 and a molecular weight of 183.30 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine
PubChem CID79969201
Molecular FormulaC10H21N3
Molecular Weight183.30 g/mol
Exact Mass183.17
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine
SMILESCCCC(N)C1CN2CCN1CC2
InChIInChI=1S/C10H21N3/c1-2-3-9(11)10-8-12-4-6-13(10)7-5-12/h9-10H,2-8,11H2,1H3
InChIKeyRDPZXHDALIRMII-UHFFFAOYSA-N
XLogP0.11
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 50.11
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)butan-1-amine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine (CID 79969201) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine is CCCC(N)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine?
The InChIKey is RDPZXHDALIRMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3/c1-2-3-9(11)10-8-12-4-6-13(10)7-5-12/h9-10H,2-8,11H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine has a molecular weight of 183.30 g/mol, XLogP of 0.11, 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)butan-1-amine is sourced from PubChem (CID 79969201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).