7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde

C16H16N2O2 — CID 174562402

IUPAC7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde
SMILESNc1ccc2c(c1)OCC(C=O)N2Cc1ccccc1
InChIInChI=1S/C16H16N2O2/c17-13-6-7-15-16(8-13)20-11-14(10-19)18(15)9-12-4-2-1-3-5-12/h1-8,10,14H,9,11,17H2
InChIKeyJIERFMLURTVSAY-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.24
Rot. Bonds3

About 7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde

7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde (PubChem CID 174562402) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde.

Molecular Properties

Compound Name7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde
PubChem CID174562402
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde
SMILESNc1ccc2c(c1)OCC(C=O)N2Cc1ccccc1
InChIInChI=1S/C16H16N2O2/c17-13-6-7-15-16(8-13)20-11-14(10-19)18(15)9-12-4-2-1-3-5-12/h1-8,10,14H,9,11,17H2
InChIKeyJIERFMLURTVSAY-UHFFFAOYSA-N
XLogP2.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
CID 46344356
ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 92750204
(2S)-1-benzyl-2,3-dihydroindole-2-carbaldehyde
CID 59912246
(4R)-3-benzyl-4-[(1Z,3E)-penta-1,3-dienyl]-1,3-oxazolidin-2-one
CID 10514378
2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055889
2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055888
7-amino-4-(phenylmethoxymethyl)-1,4-benzoxazin-3-one
CID 102939580
2-(4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53034046
3-benzyl-5-hydroxy-2H-1,3-benzoxazole-2-carbaldehyde
CID 174921328
(2R)-2-[(4S)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]propanal
CID 90414373
7-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde
CID 174637124
4-benzyl-6-(hydroxyamino)-2,3-dihydro-1,4-benzoxazine-3-carboxamide
CID 156828070

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde?
The IUPAC name of 7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde (CID 174562402) is 7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde.
What is the SMILES notation for 7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde?
The canonical SMILES for 7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde is Nc1ccc2c(c1)OCC(C=O)N2Cc1ccccc1.
What is the InChIKey of 7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde?
The InChIKey is JIERFMLURTVSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-13-6-7-15-16(8-13)20-11-14(10-19)18(15)9-12-4-2-1-3-5-12/h1-8,10,14H,9,11,17H2.
What are the key properties of 7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde?
7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde has a molecular weight of 268.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde is sourced from PubChem (CID 174562402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).