6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one

C13H16N2O3 — CID 115235686

IUPAC6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
SMILESCC(=O)CCN1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C13H16N2O3/c1-9(16)4-5-15-11-6-10(7-14)2-3-12(11)18-8-13(15)17/h2-3,6H,4-5,7-8,14H2,1H3
InChIKeyZXZPKDBARFBUPA-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.85
Rot. Bonds4

About 6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one

6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one (PubChem CID 115235686) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
PubChem CID115235686
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
SMILESCC(=O)CCN1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C13H16N2O3/c1-9(16)4-5-15-11-6-10(7-14)2-3-12(11)18-8-13(15)17/h2-3,6H,4-5,7-8,14H2,1H3
InChIKeyZXZPKDBARFBUPA-UHFFFAOYSA-N
XLogP0.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(aminomethyl)-4-(3-oxobutyl)-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

6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
6-(aminomethyl)-4-(3-amino-3-methylbutyl)-1,4-benzoxazin-3-one
CID 115200626
6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
CID 115205853
6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one
CID 82028368
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043
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
3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
CID 115234043
6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one
CID 115152696
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one (CID 115235686) is 6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one is CC(=O)CCN1C(=O)COc2ccc(CN)cc21.
What is the InChIKey of 6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one?
The InChIKey is ZXZPKDBARFBUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(16)4-5-15-11-6-10(7-14)2-3-12(11)18-8-13(15)17/h2-3,6H,4-5,7-8,14H2,1H3.
What are the key properties of 6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one?
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one has a molecular weight of 248.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115235686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).