3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane

C15H19NO — CID 143060410

IUPAC3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane
SMILESC=C/C=C\C1=C(C)Oc2ccccc2N1.CC
InChIInChI=1S/C13H13NO.C2H6/c1-3-4-7-11-10(2)15-13-9-6-5-8-12(13)14-11;1-2/h3-9,14H,1H2,2H3;1-2H3/b7-4-;
InChIKeyKWCBGUPCAOXGAH-ZULQGGHCSA-N
MW229.32 g/mol
LogP4.49
Rot. Bonds2

About 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane

3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane (PubChem CID 143060410) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane
PubChem CID143060410
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane
SMILESC=C/C=C\C1=C(C)Oc2ccccc2N1.CC
InChIInChI=1S/C13H13NO.C2H6/c1-3-4-7-11-10(2)15-13-9-6-5-8-12(13)14-11;1-2/h3-9,14H,1H2,2H3;1-2H3/b7-4-;
InChIKeyKWCBGUPCAOXGAH-ZULQGGHCSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane 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

3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine
CID 154948076
ethane;3-methyl-2-[(Z)-prop-1-enyl]-4H-1,4-benzoxazine
CID 144936344
ethane;2-ethyl-3-[(Z)-prop-1-enyl]-4H-1,4-benzoxazine
CID 143071380
10H-phenoxazine
CID 161421901
2,3-bis(ethenyl)-1,4-benzodioxine;ethane
CID 144875800
(4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine
CID 154946644
3-propyl-10H-phenoxazine
CID 140739556
2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine
CID 154948683
2-propan-2-ylidene-3H-1,3-benzoxazole
CID 146214721
2,3-bis(ethenyl)spiro[1H-quinoline-4,9'-xanthene]
CID 144768136
N,N-diphenylaniline;10H-phenoxazine
CID 174810342
5-[(1E)-buta-1,3-dienyl]-2-methylidene-1,3-dihydro-1,4-benzodiazepine
CID 142104011

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane (CID 143060410) is 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane is C=C/C=C\C1=C(C)Oc2ccccc2N1.CC.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane?
The InChIKey is KWCBGUPCAOXGAH-ZULQGGHCSA-N. The full InChI is InChI=1S/C13H13NO.C2H6/c1-3-4-7-11-10(2)15-13-9-6-5-8-12(13)14-11;1-2/h3-9,14H,1H2,2H3;1-2H3/b7-4-;.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane?
3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane has a molecular weight of 229.32 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane is sourced from PubChem (CID 143060410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).