[2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine

C20H25N3O — CID 118580133

IUPAC[2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine
SMILESCc1cc(-c2ccc(N3C[C@H]4CC[C@@H](C3)O4)cc2CN)cc(C)n1
InChIInChI=1S/C20H25N3O/c1-13-7-15(8-14(2)22-13)20-6-3-17(9-16(20)10-21)23-11-18-4-5-19(12-23)24-18/h3,6-9,18-19H,4-5,10-12,21H2,1-2H3/t18-,19+
InChIKeyRYSIDVFDEOCMLX-KDURUIRLSA-N
MW323.44 g/mol
LogP3.19
Rot. Bonds3

About [2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine

[2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine (PubChem CID 118580133) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is [2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine
PubChem CID118580133
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name[2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine
SMILESCc1cc(-c2ccc(N3C[C@H]4CC[C@@H](C3)O4)cc2CN)cc(C)n1
InChIInChI=1S/C20H25N3O/c1-13-7-15(8-14(2)22-13)20-6-3-17(9-16(20)10-21)23-11-18-4-5-19(12-23)24-18/h3,6-9,18-19H,4-5,10-12,21H2,1-2H3/t18-,19+
InChIKeyRYSIDVFDEOCMLX-KDURUIRLSA-N
XLogP3.19
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine?
The IUPAC name of [2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine (CID 118580133) is [2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine.
What is the SMILES notation for [2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine?
The canonical SMILES for [2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine is Cc1cc(-c2ccc(N3C[C@H]4CC[C@@H](C3)O4)cc2CN)cc(C)n1.
What is the InChIKey of [2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine?
The InChIKey is RYSIDVFDEOCMLX-KDURUIRLSA-N. The full InChI is InChI=1S/C20H25N3O/c1-13-7-15(8-14(2)22-13)20-6-3-17(9-16(20)10-21)23-11-18-4-5-19(12-23)24-18/h3,6-9,18-19H,4-5,10-12,21H2,1-2H3/t18-,19+.
What are the key properties of [2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine?
[2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine has a molecular weight of 323.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethyl-4-pyridinyl)-5-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methanamine is sourced from PubChem (CID 118580133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).