4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile

C15H20N2O — CID 114154375

IUPAC4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile
SMILESCCC1(C)CCOC(c2ccc(C#N)cc2)CN1
InChIInChI=1S/C15H20N2O/c1-3-15(2)8-9-18-14(11-17-15)13-6-4-12(10-16)5-7-13/h4-7,14,17H,3,8-9,11H2,1-2H3
InChIKeyIFGVTHIMGZMLPH-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.78
Rot. Bonds2

About 4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile

4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile (PubChem CID 114154375) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile
PubChem CID114154375
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile
SMILESCCC1(C)CCOC(c2ccc(C#N)cc2)CN1
InChIInChI=1S/C15H20N2O/c1-3-15(2)8-9-18-14(11-17-15)13-6-4-12(10-16)5-7-13/h4-7,14,17H,3,8-9,11H2,1-2H3
InChIKeyIFGVTHIMGZMLPH-UHFFFAOYSA-N
XLogP2.78
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane
CID 114154365
5-ethyl-5-methyl-2-phenyl-1,4-oxazepane
CID 106177920
5-ethyl-5-methyl-2-(2,4,6-trimethylphenyl)-1,4-oxazepane
CID 106177904
4-(5-methyl-1,4-oxazepan-2-yl)benzonitrile
CID 83187001
4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile
CID 106352878
4-(4-fluorooxan-2-yl)benzonitrile
CID 146343269
4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile
CID 18611717
4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile
CID 122226014
4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile
CID 81416676
4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile
CID 18611713
5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane
CID 106177888
2-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)acetic acid
CID 106177874

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile?
The IUPAC name of 4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile (CID 114154375) is 4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile is CCC1(C)CCOC(c2ccc(C#N)cc2)CN1.
What is the InChIKey of 4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile?
The InChIKey is IFGVTHIMGZMLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-3-15(2)8-9-18-14(11-17-15)13-6-4-12(10-16)5-7-13/h4-7,14,17H,3,8-9,11H2,1-2H3.
What are the key properties of 4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile?
4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile is sourced from PubChem (CID 114154375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).