3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride

C15H21ClN2O2 — CID 19007883

IUPAC3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride
SMILESCN1C2CCC1CC(c1noc3ccccc13)C2.Cl.O
InChIInChI=1S/C15H18N2O.ClH.H2O/c1-17-11-6-7-12(17)9-10(8-11)15-13-4-2-3-5-14(13)18-16-15;;/h2-5,10-12H,6-9H2,1H3;1H;1H2
InChIKeyVVEJCYNZIQKTDR-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.77
Rot. Bonds1

About 3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride

3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride (PubChem CID 19007883) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride.

Molecular Properties

Compound Name3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride
PubChem CID19007883
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride
SMILESCN1C2CCC1CC(c1noc3ccccc13)C2.Cl.O
InChIInChI=1S/C15H18N2O.ClH.H2O/c1-17-11-6-7-12(17)9-10(8-11)15-13-4-2-3-5-14(13)18-16-15;;/h2-5,10-12H,6-9H2,1H3;1H;1H2
InChIKeyVVEJCYNZIQKTDR-UHFFFAOYSA-N
XLogP2.77
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride?
The IUPAC name of 3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride (CID 19007883) is 3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride.
What is the SMILES notation for 3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride?
The canonical SMILES for 3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride is CN1C2CCC1CC(c1noc3ccccc13)C2.Cl.O.
What is the InChIKey of 3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride?
The InChIKey is VVEJCYNZIQKTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.ClH.H2O/c1-17-11-6-7-12(17)9-10(8-11)15-13-4-2-3-5-14(13)18-16-15;;/h2-5,10-12H,6-9H2,1H3;1H;1H2.
What are the key properties of 3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride?
3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride has a molecular weight of 296.80 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride is sourced from PubChem (CID 19007883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).