2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine

C14H26N2OS — CID 107132688

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine
SMILESNCC(C1CCSC1)N1CCOC2CCCCC21
InChIInChI=1S/C14H26N2OS/c15-9-13(11-5-8-18-10-11)16-6-7-17-14-4-2-1-3-12(14)16/h11-14H,1-10,15H2
InChIKeySRHQIIJRLJJJRL-UHFFFAOYSA-N
MW270.44 g/mol
LogP1.71
Rot. Bonds3

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine (PubChem CID 107132688) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine
PubChem CID107132688
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine
SMILESNCC(C1CCSC1)N1CCOC2CCCCC21
InChIInChI=1S/C14H26N2OS/c15-9-13(11-5-8-18-10-11)16-6-7-17-14-4-2-1-3-12(14)16/h11-14H,1-10,15H2
InChIKeySRHQIIJRLJJJRL-UHFFFAOYSA-N
XLogP1.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylthiomorpholin-4-yl)-2-(thiolan-3-yl)ethanamine
CID 107132759
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-aminopropanoic acid
CID 64694403
2-(2,5-dimethylpiperidin-1-yl)-2-(thiolan-3-yl)ethanamine
CID 107132808
(4aR,7aR)-4-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 170523770
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 62134810
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-cycloheptylethanamine
CID 102725751
2-(3,3-dimethylmorpholin-4-yl)-2-(thiolan-3-yl)ethanamine
CID 107132650
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)butanamide
CID 62900474
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide
CID 66429077
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
CID 115524308
methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate
CID 79407124
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine
CID 102838907

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine (CID 107132688) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine is NCC(C1CCSC1)N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine?
The InChIKey is SRHQIIJRLJJJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c15-9-13(11-5-8-18-10-11)16-6-7-17-14-4-2-1-3-12(14)16/h11-14H,1-10,15H2.
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine has a molecular weight of 270.44 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(thiolan-3-yl)ethanamine is sourced from PubChem (CID 107132688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).