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

C12H17N3O2 — CID 117039853

IUPAC6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(N)cc2N(C(C)CN)C1=O
InChIInChI=1S/C12H17N3O2/c1-7(6-13)15-10-5-9(14)3-4-11(10)17-8(2)12(15)16/h3-5,7-8H,6,13-14H2,1-2H3
InChIKeyIZQDYPFIEQCKBJ-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.73
Rot. Bonds2

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

6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 117039853) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID117039853
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(N)cc2N(C(C)CN)C1=O
InChIInChI=1S/C12H17N3O2/c1-7(6-13)15-10-5-9(14)3-4-11(10)17-8(2)12(15)16/h3-5,7-8H,6,13-14H2,1-2H3
InChIKeyIZQDYPFIEQCKBJ-UHFFFAOYSA-N
XLogP0.73
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.73
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 6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one (CID 117039853) is 6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(N)cc2N(C(C)CN)C1=O.
What is the InChIKey of 6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is IZQDYPFIEQCKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7(6-13)15-10-5-9(14)3-4-11(10)17-8(2)12(15)16/h3-5,7-8H,6,13-14H2,1-2H3.
What are the key properties of 6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one?
6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 117039853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).