5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile

C16H21BrN2O — CID 82708652

IUPAC5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile
SMILESCCOC1CC(Nc2ccc(Br)cc2C#N)C1(C)CC
InChIInChI=1S/C16H21BrN2O/c1-4-16(3)14(9-15(16)20-5-2)19-13-7-6-12(17)8-11(13)10-18/h6-8,14-15,19H,4-5,9H2,1-3H3
InChIKeyBPFULNXQYOPXEH-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.33
Rot. Bonds5

About 5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile

5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile (PubChem CID 82708652) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile
PubChem CID82708652
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile
SMILESCCOC1CC(Nc2ccc(Br)cc2C#N)C1(C)CC
InChIInChI=1S/C16H21BrN2O/c1-4-16(3)14(9-15(16)20-5-2)19-13-7-6-12(17)8-11(13)10-18/h6-8,14-15,19H,4-5,9H2,1-3H3
InChIKeyBPFULNXQYOPXEH-UHFFFAOYSA-N
XLogP4.33
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile (CID 82708652) is 5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile is CCOC1CC(Nc2ccc(Br)cc2C#N)C1(C)CC.
What is the InChIKey of 5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile?
The InChIKey is BPFULNXQYOPXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-4-16(3)14(9-15(16)20-5-2)19-13-7-6-12(17)8-11(13)10-18/h6-8,14-15,19H,4-5,9H2,1-3H3.
What are the key properties of 5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile?
5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile has a molecular weight of 337.26 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzonitrile is sourced from PubChem (CID 82708652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).