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

C15H21NO — CID 101116799

IUPAC(4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESCc1ccc(C2NC[C@H]3CCCC[C@@H]3O2)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/t13-,14+,15?/m1/s1
InChIKeyIUHSNRMKWXXUHH-GNXJLENFSA-N
MW231.34 g/mol
LogP3.17
Rot. Bonds1

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

(4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (PubChem CID 101116799) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
PubChem CID101116799
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
SMILESCc1ccc(C2NC[C@H]3CCCC[C@@H]3O2)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/t13-,14+,15?/m1/s1
InChIKeyIUHSNRMKWXXUHH-GNXJLENFSA-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

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Related Compounds

2-(4-chlorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine
CID 592503
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]benzonitrile
CID 10606610
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline
CID 101116805
5-(chloromethyl)-2-(4-methylphenyl)-1,3-oxazolidine
CID 3791908
2-cyclopropyl-6-(4-methylphenyl)morpholine
CID 63297311
1-(4-cyclohexylcyclohexyl)-4-methylbenzene;ethane
CID 91432939
4-(4-methylphenyl)-3-azabicyclo[4.1.0]heptane
CID 105442781
(2R)-2-[4-(4-methylphenyl)phenyl]piperidine
CID 165347942
5,5-dimethyl-2-(4-methylphenyl)-1,3-oxazolidine
CID 82281406
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
(5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
CID 11819443
2-(cyclopentylmethyl)-6-(4-methylphenyl)morpholine
CID 103161114

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine (CID 101116799) is (4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is Cc1ccc(C2NC[C@H]3CCCC[C@@H]3O2)cc1.
What is the InChIKey of (4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is IUHSNRMKWXXUHH-GNXJLENFSA-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/t13-,14+,15?/m1/s1.
What are the key properties of (4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine?
(4aR,8aS)-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 (4aR,8aS)-2-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 101116799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).