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

C14H21N3 — CID 79969351

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine
SMILESCc1ccc(C(N)C2CN3CCN2CC3)cc1
InChIInChI=1S/C14H21N3/c1-11-2-4-12(5-3-11)14(15)13-10-16-6-8-17(13)9-7-16/h2-5,13-14H,6-10,15H2,1H3
InChIKeyKFJRUWUBIBXRNF-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.99
Rot. Bonds2

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

1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine (PubChem CID 79969351) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine
PubChem CID79969351
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine
SMILESCc1ccc(C(N)C2CN3CCN2CC3)cc1
InChIInChI=1S/C14H21N3/c1-11-2-4-12(5-3-11)14(15)13-10-16-6-8-17(13)9-7-16/h2-5,13-14H,6-10,15H2,1H3
InChIKeyKFJRUWUBIBXRNF-UHFFFAOYSA-N
XLogP0.99
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine (CID 79969351) is 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine is Cc1ccc(C(N)C2CN3CCN2CC3)cc1.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine?
The InChIKey is KFJRUWUBIBXRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-11-2-4-12(5-3-11)14(15)13-10-16-6-8-17(13)9-7-16/h2-5,13-14H,6-10,15H2,1H3.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine?
1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine has a molecular weight of 231.34 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine is sourced from PubChem (CID 79969351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).