4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile

C11H13ClN2O — CID 64536195

IUPAC4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile
SMILESCC(C)(N)COc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-11(2,14)7-15-10-4-3-8(6-13)5-9(10)12/h3-5H,7,14H2,1-2H3
InChIKeyYTOXDWFZBPSDNB-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.33
Rot. Bonds3

About 4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile

4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile (PubChem CID 64536195) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile
PubChem CID64536195
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile
SMILESCC(C)(N)COc1ccc(C#N)cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-11(2,14)7-15-10-4-3-8(6-13)5-9(10)12/h3-5H,7,14H2,1-2H3
InChIKeyYTOXDWFZBPSDNB-UHFFFAOYSA-N
XLogP2.33
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile?
The IUPAC name of 4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile (CID 64536195) is 4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile?
The canonical SMILES for 4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile is CC(C)(N)COc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile?
The InChIKey is YTOXDWFZBPSDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-11(2,14)7-15-10-4-3-8(6-13)5-9(10)12/h3-5H,7,14H2,1-2H3.
What are the key properties of 4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile?
4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile has a molecular weight of 224.69 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile is sourced from PubChem (CID 64536195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).