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

C14H21BrN2OS — CID 79602155

IUPACN-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cscc1Br)C1CN2CCCC2CO1
InChIInChI=1S/C14H21BrN2OS/c1-2-16-14(11-8-19-9-12(11)15)13-6-17-5-3-4-10(17)7-18-13/h8-10,13-14,16H,2-7H2,1H3
InChIKeyUTHBKBNOWYMPHX-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.02
Rot. Bonds4

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

N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine (PubChem CID 79602155) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine
PubChem CID79602155
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC NameN-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cscc1Br)C1CN2CCCC2CO1
InChIInChI=1S/C14H21BrN2OS/c1-2-16-14(11-8-19-9-12(11)15)13-6-17-5-3-4-10(17)7-18-13/h8-10,13-14,16H,2-7H2,1H3
InChIKeyUTHBKBNOWYMPHX-UHFFFAOYSA-N
XLogP3.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.02
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-yl-(4-bromothiophen-3-yl)methyl]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-yl-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 79602260
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,4-dimethylphenyl)methyl]ethanamine
CID 79095857
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromothiophen-2-yl)-N-ethylethanamine
CID 79089609
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3-fluoro-4-pyridinyl)methyl]ethanamine
CID 104738494
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 79088876
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-methoxyphenyl)methyl]ethanamine
CID 79096029
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 79095864
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-ethylcyclohexyl)methyl]ethanamine
CID 79096035
[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-methylthiophen-3-yl)methyl]hydrazine
CID 105245175
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-propylbutan-1-amine
CID 79089432
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-ethyl-5-methylhexan-1-amine
CID 83161378
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1-(4-ethylphenyl)-N-methylmethanamine
CID 79089425

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-yl-(4-bromothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine (CID 79602155) is N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine is CCNC(c1cscc1Br)C1CN2CCCC2CO1.
What is the InChIKey of N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine?
The InChIKey is UTHBKBNOWYMPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-2-16-14(11-8-19-9-12(11)15)13-6-17-5-3-4-10(17)7-18-13/h8-10,13-14,16H,2-7H2,1H3.
What are the key properties of N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine?
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]ethanamine has a molecular weight of 345.31 g/mol, XLogP of 3.02, 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-yl-(4-bromothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 79602155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).