6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C13H18N2O2 — CID 82025945

IUPAC6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCCC(N)c1ccc2c(c1)NC(=O)C(C)(C)O2
InChIInChI=1S/C13H18N2O2/c1-4-9(14)8-5-6-11-10(7-8)15-12(16)13(2,3)17-11/h5-7,9H,4,14H2,1-3H3,(H,15,16)
InChIKeyHDVYULOTCPOKIZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.21
Rot. Bonds2

About 6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 82025945) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID82025945
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCCC(N)c1ccc2c(c1)NC(=O)C(C)(C)O2
InChIInChI=1S/C13H18N2O2/c1-4-9(14)8-5-6-11-10(7-8)15-12(16)13(2,3)17-11/h5-7,9H,4,14H2,1-3H3,(H,15,16)
InChIKeyHDVYULOTCPOKIZ-UHFFFAOYSA-N
XLogP2.21
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(1-aminopropyl)-2,2-dimethyl-4H-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

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 82025945) is 6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CCC(N)c1ccc2c(c1)NC(=O)C(C)(C)O2.
What is the InChIKey of 6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is HDVYULOTCPOKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-9(14)8-5-6-11-10(7-8)15-12(16)13(2,3)17-11/h5-7,9H,4,14H2,1-3H3,(H,15,16).
What are the key properties of 6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 234.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminopropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82025945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).