(E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine

C13H16N2O — CID 18388297

IUPAC(E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine
SMILESCNCC/C=C/c1ccc2c(c1)C=CNO2
InChIInChI=1S/C13H16N2O/c1-14-8-3-2-4-11-5-6-13-12(10-11)7-9-15-16-13/h2,4-7,9-10,14-15H,3,8H2,1H3/b4-2+
InChIKeyONMHEZPMLRVPOF-DUXPYHPUSA-N
MW216.28 g/mol
LogP2.18
Rot. Bonds4

About (E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine

(E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine (PubChem CID 18388297) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine
PubChem CID18388297
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine
SMILESCNCC/C=C/c1ccc2c(c1)C=CNO2
InChIInChI=1S/C13H16N2O/c1-14-8-3-2-4-11-5-6-13-12(10-11)7-9-15-16-13/h2,4-7,9-10,14-15H,3,8H2,1H3/b4-2+
InChIKeyONMHEZPMLRVPOF-DUXPYHPUSA-N
XLogP2.18
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine 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 (E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine?
The IUPAC name of (E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine (CID 18388297) is (E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine?
The canonical SMILES for (E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine is CNCC/C=C/c1ccc2c(c1)C=CNO2.
What is the InChIKey of (E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine?
The InChIKey is ONMHEZPMLRVPOF-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H16N2O/c1-14-8-3-2-4-11-5-6-13-12(10-11)7-9-15-16-13/h2,4-7,9-10,14-15H,3,8H2,1H3/b4-2+.
What are the key properties of (E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine?
(E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine has a molecular weight of 216.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2H-1,2-benzoxazin-6-yl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 18388297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).