2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane

C14H21NO — CID 65035438

IUPAC2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane
SMILESCc1ccc(C2CNCC(C)CO2)c(C)c1
InChIInChI=1S/C14H21NO/c1-10-4-5-13(12(3)6-10)14-8-15-7-11(2)9-16-14/h4-6,11,14-15H,7-9H2,1-3H3
InChIKeyRXZOGZWUBBKTKS-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.60
Rot. Bonds1

About 2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane

2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane (PubChem CID 65035438) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane
PubChem CID65035438
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane
SMILESCc1ccc(C2CNCC(C)CO2)c(C)c1
InChIInChI=1S/C14H21NO/c1-10-4-5-13(12(3)6-10)14-8-15-7-11(2)9-16-14/h4-6,11,14-15H,7-9H2,1-3H3
InChIKeyRXZOGZWUBBKTKS-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane?
The IUPAC name of 2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane (CID 65035438) is 2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane?
The canonical SMILES for 2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane is Cc1ccc(C2CNCC(C)CO2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane?
The InChIKey is RXZOGZWUBBKTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-10-4-5-13(12(3)6-10)14-8-15-7-11(2)9-16-14/h4-6,11,14-15H,7-9H2,1-3H3.
What are the key properties of 2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane?
2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane has a molecular weight of 219.33 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-6-methyl-1,4-oxazepane is sourced from PubChem (CID 65035438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).