3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline

C16H24N2O — CID 101116805

IUPAC3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(C2NC[C@H]3CCCC[C@@H]3O2)c1
InChIInChI=1S/C16H24N2O/c1-18(2)14-8-5-7-12(10-14)16-17-11-13-6-3-4-9-15(13)19-16/h5,7-8,10,13,15-17H,3-4,6,9,11H2,1-2H3/t13-,15+,16?/m1/s1
InChIKeySNHIUPFDNOQSKH-YISXUXMPSA-N
MW260.38 g/mol
LogP2.93
Rot. Bonds2

About 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline

3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline (PubChem CID 101116805) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline
PubChem CID101116805
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(C2NC[C@H]3CCCC[C@@H]3O2)c1
InChIInChI=1S/C16H24N2O/c1-18(2)14-8-5-7-12(10-14)16-17-11-13-6-3-4-9-15(13)19-16/h5,7-8,10,13,15-17H,3-4,6,9,11H2,1-2H3/t13-,15+,16?/m1/s1
InChIKeySNHIUPFDNOQSKH-YISXUXMPSA-N
XLogP2.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline?
The IUPAC name of 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) is 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline is CN(C)c1cccc(C2NC[C@H]3CCCC[C@@H]3O2)c1.
What is the InChIKey of 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline?
The InChIKey is SNHIUPFDNOQSKH-YISXUXMPSA-N. The full InChI is InChI=1S/C16H24N2O/c1-18(2)14-8-5-7-12(10-14)16-17-11-13-6-3-4-9-15(13)19-16/h5,7-8,10,13,15-17H,3-4,6,9,11H2,1-2H3/t13-,15+,16?/m1/s1.
What are the key properties of 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline?
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline has a molecular weight of 260.38 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[e][1,3]oxazin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 101116805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).