2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone

C16H22N2O2 — CID 62059666

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone
SMILESCc1ccc(N)c(C(=O)N2CCOC3CCCCC32)c1
InChIInChI=1S/C16H22N2O2/c1-11-6-7-13(17)12(10-11)16(19)18-8-9-20-15-5-3-2-4-14(15)18/h6-7,10,14-15H,2-5,8-9,17H2,1H3
InChIKeyNTFYLRVBCLVPRS-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.36
Rot. Bonds1

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone (PubChem CID 62059666) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone
PubChem CID62059666
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone
SMILESCc1ccc(N)c(C(=O)N2CCOC3CCCCC32)c1
InChIInChI=1S/C16H22N2O2/c1-11-6-7-13(17)12(10-11)16(19)18-8-9-20-15-5-3-2-4-14(15)18/h6-7,10,14-15H,2-5,8-9,17H2,1H3
InChIKeyNTFYLRVBCLVPRS-UHFFFAOYSA-N
XLogP2.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(ethylamino)-5-methylphenyl]methanone
CID 62510757
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone
CID 124572102
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
(2-amino-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 62510714
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,5-diaminophenyl)methanone
CID 61108164
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone
CID 82753533
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-amino-3-methoxyphenyl)methanone
CID 104782789
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-aminophenyl)methanone
CID 54906161
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-hydrazinylphenyl)methanone
CID 62243127
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 103940131
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone
CID 62922896
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-hydrazinyl-6-methyl-3-pyridinyl)methanone
CID 81240062

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone (CID 62059666) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone is Cc1ccc(N)c(C(=O)N2CCOC3CCCCC32)c1.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone?
The InChIKey is NTFYLRVBCLVPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-6-7-13(17)12(10-11)16(19)18-8-9-20-15-5-3-2-4-14(15)18/h6-7,10,14-15H,2-5,8-9,17H2,1H3.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone has a molecular weight of 274.36 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone is sourced from PubChem (CID 62059666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).