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

C15H22N2O — CID 113333738

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline
SMILESCc1cccc(N)c1N1CCOC2CCCCC21
InChIInChI=1S/C15H22N2O/c1-11-5-4-6-12(16)15(11)17-9-10-18-14-8-3-2-7-13(14)17/h4-6,13-14H,2-3,7-10,16H2,1H3
InChIKeyQFEHFHWYAWALEH-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.73
Rot. Bonds1

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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline (PubChem CID 113333738) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline
PubChem CID113333738
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline
SMILESCc1cccc(N)c1N1CCOC2CCCCC21
InChIInChI=1S/C15H22N2O/c1-11-5-4-6-12(16)15(11)17-9-10-18-14-8-3-2-7-13(14)17/h4-6,13-14H,2-3,7-10,16H2,1H3
InChIKeyQFEHFHWYAWALEH-UHFFFAOYSA-N
XLogP2.73
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.73
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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-methylpyridin-4-amine
CID 83265140
[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-methylpyrimidin-4-yl]methanamine
CID 107541866
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide
CID 115545609
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-chloroaniline
CID 63745414
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-methoxypyridin-3-amine
CID 115320628
(4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
CID 174218235
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)quinoxalin-2-amine
CID 102986147
(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 98775699
[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-chlorophenyl]methanol
CID 114067473
4-[6-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62255717
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-methylaniline
CID 115550464
8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-7-fluoroquinolin-5-amine
CID 83166153

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline (CID 113333738) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline is Cc1cccc(N)c1N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline?
The InChIKey is QFEHFHWYAWALEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11-5-4-6-12(16)15(11)17-9-10-18-14-8-3-2-7-13(14)17/h4-6,13-14H,2-3,7-10,16H2,1H3.
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline has a molecular weight of 246.35 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline is sourced from PubChem (CID 113333738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).