5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one

C15H22N2O2 — CID 82346136

IUPAC5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one
SMILESCCCCCN1C(=O)C(C)(C)Oc2cccc(N)c21
InChIInChI=1S/C15H22N2O2/c1-4-5-6-10-17-13-11(16)8-7-9-12(13)19-15(2,3)14(17)18/h7-9H,4-6,10,16H2,1-3H3
InChIKeyQVYRIJOCNXGQHR-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.96
Rot. Bonds4

About 5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one

5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one (PubChem CID 82346136) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one
PubChem CID82346136
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one
SMILESCCCCCN1C(=O)C(C)(C)Oc2cccc(N)c21
InChIInChI=1S/C15H22N2O2/c1-4-5-6-10-17-13-11(16)8-7-9-12(13)19-15(2,3)14(17)18/h7-9H,4-6,10,16H2,1-3H3
InChIKeyQVYRIJOCNXGQHR-UHFFFAOYSA-N
XLogP2.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one (CID 82346136) is 5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one is CCCCCN1C(=O)C(C)(C)Oc2cccc(N)c21.
What is the InChIKey of 5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one?
The InChIKey is QVYRIJOCNXGQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-5-6-10-17-13-11(16)8-7-9-12(13)19-15(2,3)14(17)18/h7-9H,4-6,10,16H2,1-3H3.
What are the key properties of 5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one?
5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82346136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).