N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine

C16H26N2OS — CID 79082609

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine
SMILESCc1cc(C(C)NCC2CN3CCCC3CO2)c(C)s1
InChIInChI=1S/C16H26N2OS/c1-11-7-16(13(3)20-11)12(2)17-8-15-9-18-6-4-5-14(18)10-19-15/h7,12,14-15,17H,4-6,8-10H2,1-3H3
InChIKeyCNQWLQVDNJHXAV-UHFFFAOYSA-N
MW294.46 g/mol
LogP2.88
Rot. Bonds4

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine (PubChem CID 79082609) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine
PubChem CID79082609
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine
SMILESCc1cc(C(C)NCC2CN3CCCC3CO2)c(C)s1
InChIInChI=1S/C16H26N2OS/c1-11-7-16(13(3)20-11)12(2)17-8-15-9-18-6-4-5-14(18)10-19-15/h7,12,14-15,17H,4-6,8-10H2,1-3H3
InChIKeyCNQWLQVDNJHXAV-UHFFFAOYSA-N
XLogP2.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorothiophen-3-yl)ethanamine
CID 103781550
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine
CID 79078593
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,3-difluorophenyl)ethanamine
CID 103924783
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(5-chlorothiophen-3-yl)ethanamine
CID 102976567
2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol
CID 107711061
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dimethylheptan-4-amine
CID 79080097
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-ethylpiperidin-3-yl)ethanamine
CID 79079312
1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
CID 81102302
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,1-dicyclopropylmethanamine
CID 79082418
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 79082174
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanamine
CID 79078583
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79963945

Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine (CID 79082609) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine is Cc1cc(C(C)NCC2CN3CCCC3CO2)c(C)s1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine?
The InChIKey is CNQWLQVDNJHXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-11-7-16(13(3)20-11)12(2)17-8-15-9-18-6-4-5-14(18)10-19-15/h7,12,14-15,17H,4-6,8-10H2,1-3H3.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine has a molecular weight of 294.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)ethanamine is sourced from PubChem (CID 79082609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).