7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one

C15H22N2O2 — CID 83155673

IUPAC7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
SMILESCC(C)CCCN1C(=O)C(C)Oc2cc(N)ccc21
InChIInChI=1S/C15H22N2O2/c1-10(2)5-4-8-17-13-7-6-12(16)9-14(13)19-11(3)15(17)18/h6-7,9-11H,4-5,8,16H2,1-3H3
InChIKeyRSHOJXGNXZVKIL-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.82
Rot. Bonds4

About 7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one

7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one (PubChem CID 83155673) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
PubChem CID83155673
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one
SMILESCC(C)CCCN1C(=O)C(C)Oc2cc(N)ccc21
InChIInChI=1S/C15H22N2O2/c1-10(2)5-4-8-17-13-7-6-12(16)9-14(13)19-11(3)15(17)18/h6-7,9-11H,4-5,8,16H2,1-3H3
InChIKeyRSHOJXGNXZVKIL-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one (CID 83155673) is 7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one is CC(C)CCCN1C(=O)C(C)Oc2cc(N)ccc21.
What is the InChIKey of 7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one?
The InChIKey is RSHOJXGNXZVKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10(2)5-4-8-17-13-7-6-12(16)9-14(13)19-11(3)15(17)18/h6-7,9-11H,4-5,8,16H2,1-3H3.
What are the key properties of 7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one?
7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-methyl-4-(4-methylpentyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 83155673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).