(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride

C8H16ClNO — CID 66771078

IUPAC(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride
SMILESC1CC[C@@H]2OCCN[C@H]2C1.Cl
InChIInChI=1S/C8H15NO.ClH/c1-2-4-8-7(3-1)9-5-6-10-8;/h7-9H,1-6H2;1H/t7-,8-;/m0./s1
InChIKeyGEIPQTJRXSLROS-WSZWBAFRSA-N
MW177.67 g/mol
LogP1.34
Rot. Bonds

About (4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride

(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride (PubChem CID 66771078) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is (4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride
PubChem CID66771078
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC Name(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride
SMILESC1CC[C@@H]2OCCN[C@H]2C1.Cl
InChIInChI=1S/C8H15NO.ClH/c1-2-4-8-7(3-1)9-5-6-10-8;/h7-9H,1-6H2;1H/t7-,8-;/m0./s1
InChIKeyGEIPQTJRXSLROS-WSZWBAFRSA-N
XLogP1.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride with MolForge

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Related Compounds

Octahydro-2H-1,4-benzoxazine
CID 16762484
2-methyl-octahydro-2H-1,4-benzoxazine
CID 12642246
1-{Octahydropyrido[2,1-c][1,4]oxazin-3-yl}methanamine
CID 71683693
2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenoxazine
CID 23086456
3-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutan-1-amine
CID 61663501
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2,2,2-trifluoroethanamine
CID 62558602
8,8-difluoro-2,2-dimethyl-4,4a,5,6,7,8a-hexahydro-3H-benzo[b][1,4]oxazine
CID 112487828
8,8-Difluoro-2,3,4,4a,5,6,7,8a-octahydrobenzo[b][1,4]oxazine
CID 112489472
2,2-difluoro-octahydro-2H-1,4-benzoxazine
CID 122236932
(4aS,8aS)-2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124251475
(4aS,8aR)-2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124251476
(4aR,8aR)-2,2-difluoro-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124251477

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride?
The IUPAC name of (4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride (CID 66771078) is (4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride.
What is the SMILES notation for (4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride?
The canonical SMILES for (4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride is C1CC[C@@H]2OCCN[C@H]2C1.Cl.
What is the InChIKey of (4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride?
The InChIKey is GEIPQTJRXSLROS-WSZWBAFRSA-N. The full InChI is InChI=1S/C8H15NO.ClH/c1-2-4-8-7(3-1)9-5-6-10-8;/h7-9H,1-6H2;1H/t7-,8-;/m0./s1.
What are the key properties of (4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride?
(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride has a molecular weight of 177.67 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 66771078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).