(4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride

C14H19Cl2NO — CID 174218235

IUPAC(4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
SMILESCl.Clc1cccc(N2CCO[C@@H]3CCCC[C@H]32)c1
InChIInChI=1S/C14H18ClNO.ClH/c15-11-4-3-5-12(10-11)16-8-9-17-14-7-2-1-6-13(14)16;/h3-5,10,13-14H,1-2,6-9H2;1H/t13-,14-;/m1./s1
InChIKeyDXEHQFHBEJIPAW-DTPOWOMPSA-N
MW288.22 g/mol
LogP3.91
Rot. Bonds1

About (4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride

(4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride (PubChem CID 174218235) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is (4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
PubChem CID174218235
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name(4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
SMILESCl.Clc1cccc(N2CCO[C@@H]3CCCC[C@H]32)c1
InChIInChI=1S/C14H18ClNO.ClH/c15-11-4-3-5-12(10-11)16-8-9-17-14-7-2-1-6-13(14)16;/h3-5,10,13-14H,1-2,6-9H2;1H/t13-,14-;/m1./s1
InChIKeyDXEHQFHBEJIPAW-DTPOWOMPSA-N
XLogP3.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-chlorophenyl]methanamine
CID 55153180
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide
CID 63093510
1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine
CID 114850325
4-(1,2,3,4-tetrahydroquinolin-6-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 81218135
N-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]ethanamine
CID 114850329
(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 98775699
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide
CID 62497365
4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 114060503
4-(1,2,3,4-tetrahydroquinolin-7-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 81214589
[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-chlorophenyl]methanol
CID 114067473
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylaniline
CID 113333738
4-[6-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62255717

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
The IUPAC name of (4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride (CID 174218235) is (4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride.
What is the SMILES notation for (4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
The canonical SMILES for (4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride is Cl.Clc1cccc(N2CCO[C@@H]3CCCC[C@H]32)c1.
What is the InChIKey of (4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
The InChIKey is DXEHQFHBEJIPAW-DTPOWOMPSA-N. The full InChI is InChI=1S/C14H18ClNO.ClH/c15-11-4-3-5-12(10-11)16-8-9-17-14-7-2-1-6-13(14)16;/h3-5,10,13-14H,1-2,6-9H2;1H/t13-,14-;/m1./s1.
What are the key properties of (4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
(4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride has a molecular weight of 288.22 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-(3-chlorophenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 174218235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).