6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one

C16H22N2O2 — CID 117438709

IUPAC6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2ccc(C3(CN)CCC3)cc21
InChIInChI=1S/C16H22N2O2/c1-15(2)14(19)18(3)12-9-11(5-6-13(12)20-15)16(10-17)7-4-8-16/h5-6,9H,4,7-8,10,17H2,1-3H3
InChIKeyBYOQTTDAASWJNH-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.20
Rot. Bonds2

About 6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one

6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one (PubChem CID 117438709) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one
PubChem CID117438709
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C)(C)Oc2ccc(C3(CN)CCC3)cc21
InChIInChI=1S/C16H22N2O2/c1-15(2)14(19)18(3)12-9-11(5-6-13(12)20-15)16(10-17)7-4-8-16/h5-6,9H,4,7-8,10,17H2,1-3H3
InChIKeyBYOQTTDAASWJNH-UHFFFAOYSA-N
XLogP2.20
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one (CID 117438709) is 6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one is CN1C(=O)C(C)(C)Oc2ccc(C3(CN)CCC3)cc21.
What is the InChIKey of 6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one?
The InChIKey is BYOQTTDAASWJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-15(2)14(19)18(3)12-9-11(5-6-13(12)20-15)16(10-17)7-4-8-16/h5-6,9H,4,7-8,10,17H2,1-3H3.
What are the key properties of 6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one?
6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one has a molecular weight of 274.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(aminomethyl)cyclobutyl]-2,2,4-trimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 117438709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).