6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one

C14H18N2O2 — CID 82339941

IUPAC6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2ccc(CCCN)cc21
InChIInChI=1S/C14H18N2O2/c1-2-8-16-12-9-11(4-3-7-15)5-6-13(12)18-10-14(16)17/h2,5-6,9H,1,3-4,7-8,10,15H2
InChIKeyLQFRXQJMWHPYPG-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.49
Rot. Bonds5

About 6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one

6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 82339941) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID82339941
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2ccc(CCCN)cc21
InChIInChI=1S/C14H18N2O2/c1-2-8-16-12-9-11(4-3-7-15)5-6-13(12)18-10-14(16)17/h2,5-6,9H,1,3-4,7-8,10,15H2
InChIKeyLQFRXQJMWHPYPG-UHFFFAOYSA-N
XLogP1.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339964
5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
CID 82255672
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
6-(2-aminoethyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 115122329
6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 20983955
6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117040082
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 82339941) is 6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)COc2ccc(CCCN)cc21.
What is the InChIKey of 6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is LQFRXQJMWHPYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-8-16-12-9-11(4-3-7-15)5-6-13(12)18-10-14(16)17/h2,5-6,9H,1,3-4,7-8,10,15H2.
What are the key properties of 6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one?
6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 246.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).