4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine

C9H15NO — CID 134352996

IUPAC4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine
SMILESCN1CCOC2CC=CCC21
InChIInChI=1S/C9H15NO/c1-10-6-7-11-9-5-3-2-4-8(9)10/h2-3,8-9H,4-7H2,1H3
InChIKeyWAPYLTFMLSOUDR-UHFFFAOYSA-N
MW153.23 g/mol
LogP1.04
Rot. Bonds

About 4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine

4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine (PubChem CID 134352996) has the molecular formula C9H15NO and a molecular weight of 153.23 g/mol. Its IUPAC name is 4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine
PubChem CID134352996
Molecular FormulaC9H15NO
Molecular Weight153.23 g/mol
Exact Mass153.12
IUPAC Name4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine
SMILESCN1CCOC2CC=CCC21
InChIInChI=1S/C9H15NO/c1-10-6-7-11-9-5-3-2-4-8(9)10/h2-3,8-9H,4-7H2,1H3
InChIKeyWAPYLTFMLSOUDR-UHFFFAOYSA-N
XLogP1.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine 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 4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine?
The IUPAC name of 4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine (CID 134352996) is 4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine.
What is the SMILES notation for 4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine?
The canonical SMILES for 4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine is CN1CCOC2CC=CCC21.
What is the InChIKey of 4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine?
The InChIKey is WAPYLTFMLSOUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-10-6-7-11-9-5-3-2-4-8(9)10/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine?
4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine has a molecular weight of 153.23 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,4a,5,8,8a-hexahydro-1,4-benzoxazine is sourced from PubChem (CID 134352996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).