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

C14H20FN3O — CID 103395731

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(N)C2CN3CCN2CC3)c(F)c1
InChIInChI=1S/C14H20FN3O/c1-19-10-2-3-11(12(15)8-10)14(16)13-9-17-4-6-18(13)7-5-17/h2-3,8,13-14H,4-7,9,16H2,1H3
InChIKeyNRKLHNSSDGEABN-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.83
Rot. Bonds3

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

1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine (PubChem CID 103395731) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine
PubChem CID103395731
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(N)C2CN3CCN2CC3)c(F)c1
InChIInChI=1S/C14H20FN3O/c1-19-10-2-3-11(12(15)8-10)14(16)13-9-17-4-6-18(13)7-5-17/h2-3,8,13-14H,4-7,9,16H2,1H3
InChIKeyNRKLHNSSDGEABN-UHFFFAOYSA-N
XLogP0.83
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-dimethoxyphenyl)methyl]hydrazine
CID 105250112
(2-fluoro-4-methoxyphenyl)-(3-methylcyclohexyl)methanamine
CID 81305445
1,4-diazabicyclo[2.2.2]octan-2-yl-(2,5-dimethoxyphenyl)methanol
CID 79970068
(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 171219591
(1R)-2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 130665860
2-amino-2-(2-fluoro-4-methoxyphenyl)acetonitrile
CID 126971863
(1R,2S)-2-amino-1-cyclopropyl-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 171161417
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)butyl]piperazine
CID 171168534
2,2,2-trifluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 43561288
2-amino-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 55272766
(4S)-4-amino-4-(2-fluoro-4-methoxyphenyl)butan-1-ol
CID 171219632
(1R)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171200097

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine (CID 103395731) is 1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine is COc1ccc(C(N)C2CN3CCN2CC3)c(F)c1.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine?
The InChIKey is NRKLHNSSDGEABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-19-10-2-3-11(12(15)8-10)14(16)13-9-17-4-6-18(13)7-5-17/h2-3,8,13-14H,4-7,9,16H2,1H3.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine?
1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine has a molecular weight of 265.33 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl-(2-fluoro-4-methoxyphenyl)methanamine is sourced from PubChem (CID 103395731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).