2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane

C14H21NO — CID 83186997

IUPAC2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane
SMILESCc1cc(C)cc(C2CNC(C)CCO2)c1
InChIInChI=1S/C14H21NO/c1-10-6-11(2)8-13(7-10)14-9-15-12(3)4-5-16-14/h6-8,12,14-15H,4-5,9H2,1-3H3
InChIKeyPWHVYVNAGXANLW-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.74
Rot. Bonds1

About 2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane

2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane (PubChem CID 83186997) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane
PubChem CID83186997
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane
SMILESCc1cc(C)cc(C2CNC(C)CCO2)c1
InChIInChI=1S/C14H21NO/c1-10-6-11(2)8-13(7-10)14-9-15-12(3)4-5-16-14/h6-8,12,14-15H,4-5,9H2,1-3H3
InChIKeyPWHVYVNAGXANLW-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane?
The IUPAC name of 2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane (CID 83186997) is 2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane?
The canonical SMILES for 2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane is Cc1cc(C)cc(C2CNC(C)CCO2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane?
The InChIKey is PWHVYVNAGXANLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-10-6-11(2)8-13(7-10)14-9-15-12(3)4-5-16-14/h6-8,12,14-15H,4-5,9H2,1-3H3.
What are the key properties of 2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane?
2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane has a molecular weight of 219.33 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-5-methyl-1,4-oxazepane is sourced from PubChem (CID 83186997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).