7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride

C17H23Cl2N3O — CID 126566632

IUPAC7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride
SMILESCc1ccc2c(NC3C4CCN(CC4)C3(C)C)noc2c1Cl.Cl
InChIInChI=1S/C17H22ClN3O.ClH/c1-10-4-5-12-14(13(10)18)22-20-16(12)19-15-11-6-8-21(9-7-11)17(15,2)3;/h4-5,11,15H,6-9H2,1-3H3,(H,19,20);1H
InChIKeyJDYFCAZKZTUWRL-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.50
Rot. Bonds2

About 7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride

7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride (PubChem CID 126566632) has the molecular formula C17H23Cl2N3O and a molecular weight of 356.30 g/mol. Its IUPAC name is 7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride.

Molecular Properties

Compound Name7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride
PubChem CID126566632
Molecular FormulaC17H23Cl2N3O
Molecular Weight356.30 g/mol
Exact Mass355.12
IUPAC Name7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride
SMILESCc1ccc2c(NC3C4CCN(CC4)C3(C)C)noc2c1Cl.Cl
InChIInChI=1S/C17H22ClN3O.ClH/c1-10-4-5-12-14(13(10)18)22-20-16(12)19-15-11-6-8-21(9-7-11)17(15,2)3;/h4-5,11,15H,6-9H2,1-3H3,(H,19,20);1H
InChIKeyJDYFCAZKZTUWRL-UHFFFAOYSA-N
XLogP4.50
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride?
The IUPAC name of 7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride (CID 126566632) is 7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride.
What is the SMILES notation for 7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride?
The canonical SMILES for 7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride is Cc1ccc2c(NC3C4CCN(CC4)C3(C)C)noc2c1Cl.Cl.
What is the InChIKey of 7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride?
The InChIKey is JDYFCAZKZTUWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O.ClH/c1-10-4-5-12-14(13(10)18)22-20-16(12)19-15-11-6-8-21(9-7-11)17(15,2)3;/h4-5,11,15H,6-9H2,1-3H3,(H,19,20);1H.
What are the key properties of 7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride?
7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride has a molecular weight of 356.30 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride is sourced from PubChem (CID 126566632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).