5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one

C16H25N3O2 — CID 82162622

IUPAC5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2cccc(N)c2N(CC(C)(C)N)C1=O
InChIInChI=1S/C16H25N3O2/c1-5-16(6-2)14(20)19(10-15(3,4)18)13-11(17)8-7-9-12(13)21-16/h7-9H,5-6,10,17-18H2,1-4H3
InChIKeyFWBAWYGLGQYTRH-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.29
Rot. Bonds4

About 5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one

5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one (PubChem CID 82162622) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one
PubChem CID82162622
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2cccc(N)c2N(CC(C)(C)N)C1=O
InChIInChI=1S/C16H25N3O2/c1-5-16(6-2)14(20)19(10-15(3,4)18)13-11(17)8-7-9-12(13)21-16/h7-9H,5-6,10,17-18H2,1-4H3
InChIKeyFWBAWYGLGQYTRH-UHFFFAOYSA-N
XLogP2.29
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one (CID 82162622) is 5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one is CCC1(CC)Oc2cccc(N)c2N(CC(C)(C)N)C1=O.
What is the InChIKey of 5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one?
The InChIKey is FWBAWYGLGQYTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-16(6-2)14(20)19(10-15(3,4)18)13-11(17)8-7-9-12(13)21-16/h7-9H,5-6,10,17-18H2,1-4H3.
What are the key properties of 5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one?
5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one has a molecular weight of 291.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82162622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).