3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine

C13H21N5 — CID 79970224

IUPAC3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine
SMILESCc1cnc(N)c(C(N)C2CN3CCN2CC3)c1
InChIInChI=1S/C13H21N5/c1-9-6-10(13(15)16-7-9)12(14)11-8-17-2-4-18(11)5-3-17/h6-7,11-12H,2-5,8,14H2,1H3,(H2,15,16)
InChIKeyLFHUZAAONRDYNV-UHFFFAOYSA-N
MW247.35 g/mol
LogP-0.03
Rot. Bonds2

About 3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine

3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine (PubChem CID 79970224) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine.

Molecular Properties

Compound Name3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine
PubChem CID79970224
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine
SMILESCc1cnc(N)c(C(N)C2CN3CCN2CC3)c1
InChIInChI=1S/C13H21N5/c1-9-6-10(13(15)16-7-9)12(14)11-8-17-2-4-18(11)5-3-17/h6-7,11-12H,2-5,8,14H2,1H3,(H2,15,16)
InChIKeyLFHUZAAONRDYNV-UHFFFAOYSA-N
XLogP-0.03
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine?
The IUPAC name of 3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine (CID 79970224) is 3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine.
What is the SMILES notation for 3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine?
The canonical SMILES for 3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine is Cc1cnc(N)c(C(N)C2CN3CCN2CC3)c1.
What is the InChIKey of 3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine?
The InChIKey is LFHUZAAONRDYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-9-6-10(13(15)16-7-9)12(14)11-8-17-2-4-18(11)5-3-17/h6-7,11-12H,2-5,8,14H2,1H3,(H2,15,16).
What are the key properties of 3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine?
3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine has a molecular weight of 247.35 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine is sourced from PubChem (CID 79970224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).