6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one

C13H19N3O2 — CID 115201020

IUPAC6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(N)cc2N(CCCCN)C1=O
InChIInChI=1S/C13H19N3O2/c1-9-13(17)16(7-3-2-6-14)11-8-10(15)4-5-12(11)18-9/h4-5,8-9H,2-3,6-7,14-15H2,1H3
InChIKeySVJAYDUBWIZAID-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.12
Rot. Bonds4

About 6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one

6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 115201020) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID115201020
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(N)cc2N(CCCCN)C1=O
InChIInChI=1S/C13H19N3O2/c1-9-13(17)16(7-3-2-6-14)11-8-10(15)4-5-12(11)18-9/h4-5,8-9H,2-3,6-7,14-15H2,1H3
InChIKeySVJAYDUBWIZAID-UHFFFAOYSA-N
XLogP1.12
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one (CID 115201020) is 6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(N)cc2N(CCCCN)C1=O.
What is the InChIKey of 6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is SVJAYDUBWIZAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-13(17)16(7-3-2-6-14)11-8-10(15)4-5-12(11)18-9/h4-5,8-9H,2-3,6-7,14-15H2,1H3.
What are the key properties of 6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one?
6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115201020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).