1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine

C14H19F2N3 — CID 107513646

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine
SMILESCc1ccc(C(N)C2CN3CCN2CC3)c(F)c1F
InChIInChI=1S/C14H19F2N3/c1-9-2-3-10(13(16)12(9)15)14(17)11-8-18-4-6-19(11)7-5-18/h2-3,11,14H,4-8,17H2,1H3
InChIKeyIIYLMLMVKXPKND-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.27
Rot. Bonds2

About 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine

1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine (PubChem CID 107513646) has the molecular formula C14H19F2N3 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine
PubChem CID107513646
Molecular FormulaC14H19F2N3
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine
SMILESCc1ccc(C(N)C2CN3CCN2CC3)c(F)c1F
InChIInChI=1S/C14H19F2N3/c1-9-2-3-10(13(16)12(9)15)14(17)11-8-18-4-6-19(11)7-5-18/h2-3,11,14H,4-8,17H2,1H3
InChIKeyIIYLMLMVKXPKND-UHFFFAOYSA-N
XLogP1.27
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine
CID 103395731
1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylphenyl)methanamine
CID 79969351
3-[amino(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]-5-methylpyridin-2-amine
CID 79970224
1,4-diazabicyclo[2.2.2]octan-2-yl-(2-ethoxyphenyl)methanamine
CID 79974142
(2,3-difluoro-4-methylphenyl)-(2,2-dimethylcyclopropyl)methanamine
CID 107515949
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 79973661
(2,3-difluoro-4-methylphenyl)-(4,4-dimethylcyclohexyl)methanamine
CID 107513467
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine
CID 79974405
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine
CID 79968785
(1R)-1-(2,3-difluoro-4-methylphenyl)propane-1,3-diamine
CID 131057437
1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol
CID 79968771
[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
CID 106765337

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine (CID 107513646) is 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine is Cc1ccc(C(N)C2CN3CCN2CC3)c(F)c1F.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine?
The InChIKey is IIYLMLMVKXPKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3/c1-9-2-3-10(13(16)12(9)15)14(17)11-8-18-4-6-19(11)7-5-18/h2-3,11,14H,4-8,17H2,1H3.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine?
1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine has a molecular weight of 267.32 g/mol, XLogP of 1.27, 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-(2,3-difluoro-4-methylphenyl)methanamine is sourced from PubChem (CID 107513646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).