2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

C12H16N2O3 — CID 141178807

IUPAC2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)C(N)Oc2ccccc21
InChIInChI=1S/C12H16N2O3/c1-16-8-4-7-14-9-5-2-3-6-10(9)17-11(13)12(14)15/h2-3,5-6,11H,4,7-8,13H2,1H3
InChIKeyKEEPVTVJFSXNLH-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.73
Rot. Bonds4

About 2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 141178807) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
PubChem CID141178807
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)C(N)Oc2ccccc21
InChIInChI=1S/C12H16N2O3/c1-16-8-4-7-14-9-5-2-3-6-10(9)17-11(13)12(14)15/h2-3,5-6,11H,4,7-8,13H2,1H3
InChIKeyKEEPVTVJFSXNLH-UHFFFAOYSA-N
XLogP0.73
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 141178807) is 2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is COCCCN1C(=O)C(N)Oc2ccccc21.
What is the InChIKey of 2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is KEEPVTVJFSXNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-16-8-4-7-14-9-5-2-3-6-10(9)17-11(13)12(14)15/h2-3,5-6,11H,4,7-8,13H2,1H3.
What are the key properties of 2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 236.27 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 141178807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).