2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine

C15H21NO — CID 583451

IUPAC2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESCc1ccc(C2NCC3CCCCC3O2)cc1
InChIInChI=1S/C15H21NO/c1-11-6-8-12(9-7-11)15-16-10-13-4-2-3-5-14(13)17-15/h6-9,13-16H,2-5,10H2,1H3
InChIKeyIUHSNRMKWXXUHH-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.17
Rot. Bonds1

About 2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine

2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (PubChem CID 583451) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
PubChem CID583451
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESCc1ccc(C2NCC3CCCCC3O2)cc1
InChIInChI=1S/C15H21NO/c1-11-6-8-12(9-7-11)15-16-10-13-4-2-3-5-14(13)17-15/h6-9,13-16H,2-5,10H2,1H3
InChIKeyIUHSNRMKWXXUHH-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine with MolForge

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Related Compounds

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CID 164612462
N-benzyl-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine
CID 164614355
Benzylamine, N-(4-(benzyloxymethyl)cyclohexyl)methyl-, dihydrochloride
CID 116109
2H-1,3-Oxazine, tetrahydro-2-phenyl-
CID 352488
N-[[4-(methoxymethyl)phenyl]methyl]-1-(oxan-3-yl)ethanamine
CID 122131910
(4aR,8aS)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 10517245
(4aR,8aS)-2-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 10796682
(4aR,8aS)-2-[3-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 10820469
(3R,4S)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine
CID 60091516
4-(5-Ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile
CID 138510728
[4-(4,4-Dimethyl-1,3-oxazinan-2-yl)phenyl]-fluorotin
CID 142886129
[2-Fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanamine
CID 163390553

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of 2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (CID 583451) is 2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for 2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for 2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is Cc1ccc(C2NCC3CCCCC3O2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is IUHSNRMKWXXUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-11-6-8-12(9-7-11)15-16-10-13-4-2-3-5-14(13)17-15/h6-9,13-16H,2-5,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 231.34 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 583451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).