[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine

C12H16N2O — CID 84777953

IUPAC[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
SMILESNCc1cccc(N2CC3CC(C2)O3)c1
InChIInChI=1S/C12H16N2O/c13-6-9-2-1-3-10(4-9)14-7-11-5-12(8-14)15-11/h1-4,11-12H,5-8,13H2
InChIKeyUKNIPTVNJJKERK-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.12
Rot. Bonds2

About [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine

[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine (PubChem CID 84777953) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
PubChem CID84777953
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
SMILESNCc1cccc(N2CC3CC(C2)O3)c1
InChIInChI=1S/C12H16N2O/c13-6-9-2-1-3-10(4-9)14-7-11-5-12(8-14)15-11/h1-4,11-12H,5-8,13H2
InChIKeyUKNIPTVNJJKERK-UHFFFAOYSA-N
XLogP1.12
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84670926
1-[3-(aminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106667658
[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine
CID 84777501
[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine
CID 84786236
[4-[3-(aminomethyl)phenyl]-6-methylmorpholin-2-yl]methanol
CID 102932040
3-phenyl-6-oxa-3-azabicyclo[3.1.1]heptane
CID 84766951
3-(3-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane
CID 84778504
(3-piperazin-1-ylphenyl)methanamine
CID 83775094
[3-(3-fluoropiperidin-1-yl)phenyl]methanamine
CID 115025964
3-[3-(aminomethyl)phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 105458801
1-[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785308
3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777949

Frequently Asked Questions

What is the IUPAC name of [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine?
The IUPAC name of [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine (CID 84777953) is [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine.
What is the SMILES notation for [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine?
The canonical SMILES for [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine is NCc1cccc(N2CC3CC(C2)O3)c1.
What is the InChIKey of [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine?
The InChIKey is UKNIPTVNJJKERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c13-6-9-2-1-3-10(4-9)14-7-11-5-12(8-14)15-11/h1-4,11-12H,5-8,13H2.
What are the key properties of [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine?
[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine has a molecular weight of 204.27 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]methanamine is sourced from PubChem (CID 84777953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).