2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine

C9H12ClN5O — CID 104786985

IUPAC2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C9H12ClN5O/c1-15(2)3-4-16-8-6-7(12-5-11-6)13-9(10)14-8/h5H,3-4H2,1-2H3,(H,11,12,13,14)
InChIKeyFOXRUZZYQFGLIE-UHFFFAOYSA-N
MW241.68 g/mol
LogP0.95
Rot. Bonds4

About 2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine

2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine (PubChem CID 104786985) has the molecular formula C9H12ClN5O and a molecular weight of 241.68 g/mol. Its IUPAC name is 2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine
PubChem CID104786985
Molecular FormulaC9H12ClN5O
Molecular Weight241.68 g/mol
Exact Mass241.07
IUPAC Name2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C9H12ClN5O/c1-15(2)3-4-16-8-6-7(12-5-11-6)13-9(10)14-8/h5H,3-4H2,1-2H3,(H,11,12,13,14)
InChIKeyFOXRUZZYQFGLIE-UHFFFAOYSA-N
XLogP0.95
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine (CID 104786985) is 2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine is CN(C)CCOc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine?
The InChIKey is FOXRUZZYQFGLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O/c1-15(2)3-4-16-8-6-7(12-5-11-6)13-9(10)14-8/h5H,3-4H2,1-2H3,(H,11,12,13,14).
What are the key properties of 2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine?
2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine has a molecular weight of 241.68 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7H-purin-6-yl)oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 104786985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).