1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone

C13H16N2O2 — CID 82261181

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C13H16N2O2/c1-2-5-14-9-12(16)10-3-4-13-11(8-10)15-6-7-17-13/h2-4,8,14-15H,1,5-7,9H2
InChIKeyZEMJZAAYRZFVQF-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.45
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone

1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone (PubChem CID 82261181) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone
PubChem CID82261181
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C13H16N2O2/c1-2-5-14-9-12(16)10-3-4-13-11(8-10)15-6-7-17-13/h2-4,8,14-15H,1,5-7,9H2
InChIKeyZEMJZAAYRZFVQF-UHFFFAOYSA-N
XLogP1.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260676
2-(benzylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261178
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(furan-2-ylmethylamino)ethanone
CID 82261175
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone
CID 95416716
2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261215
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethanone
CID 82261202
2-(diethylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82050770
4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one
CID 82341394
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
CID 82050767
2-[bis(2-methoxyethyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 95415184
1-(2,3-dihydro-1H-inden-5-yl)-2-(prop-2-enylamino)ethanone
CID 82102300
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone
CID 82050777

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone (CID 82261181) is 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)c1ccc2c(c1)NCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone?
The InChIKey is ZEMJZAAYRZFVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-5-14-9-12(16)10-3-4-13-11(8-10)15-6-7-17-13/h2-4,8,14-15H,1,5-7,9H2.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone?
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone has a molecular weight of 232.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 82261181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).