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

C14H20N2O3 — CID 79354843

IUPAC7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(N)ccc2N(CCC(C)(C)O)C1=O
InChIInChI=1S/C14H20N2O3/c1-9-13(17)16(7-6-14(2,3)18)11-5-4-10(15)8-12(11)19-9/h4-5,8-9,18H,6-7,15H2,1-3H3
InChIKeySEGNUQGDNPXMGH-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.54
Rot. Bonds3

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

7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 79354843) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID79354843
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(N)ccc2N(CCC(C)(C)O)C1=O
InChIInChI=1S/C14H20N2O3/c1-9-13(17)16(7-6-14(2,3)18)11-5-4-10(15)8-12(11)19-9/h4-5,8-9,18H,6-7,15H2,1-3H3
InChIKeySEGNUQGDNPXMGH-UHFFFAOYSA-N
XLogP1.54
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.54
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 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one (CID 79354843) is 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one is CC1Oc2cc(N)ccc2N(CCC(C)(C)O)C1=O.
What is the InChIKey of 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is SEGNUQGDNPXMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-13(17)16(7-6-14(2,3)18)11-5-4-10(15)8-12(11)19-9/h4-5,8-9,18H,6-7,15H2,1-3H3.
What are the key properties of 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one?
7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 264.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 79354843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).