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

C15H23BrN2OS — CID 79602260

IUPACN-[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
SMILESCCCNC(c1cscc1Br)C1CN2CCCC2CO1
InChIInChI=1S/C15H23BrN2OS/c1-2-5-17-15(12-9-20-10-13(12)16)14-7-18-6-3-4-11(18)8-19-14/h9-11,14-15,17H,2-8H2,1H3
InChIKeyBNFJEVQWZLDUMX-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.41
Rot. Bonds5

About 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

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 (PubChem CID 79602260) has the molecular formula C15H23BrN2OS and a molecular weight of 359.33 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]propan-1-amine.

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]propan-1-amine
PubChem CID79602260
Molecular FormulaC15H23BrN2OS
Molecular Weight359.33 g/mol
Exact Mass358.07
IUPAC NameN-[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
SMILESCCCNC(c1cscc1Br)C1CN2CCCC2CO1
InChIInChI=1S/C15H23BrN2OS/c1-2-5-17-15(12-9-20-10-13(12)16)14-7-18-6-3-4-11(18)8-19-14/h9-11,14-15,17H,2-8H2,1H3
InChIKeyBNFJEVQWZLDUMX-UHFFFAOYSA-N
XLogP3.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.41
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]propan-1-amine with MolForge

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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]propan-1-amine?
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]propan-1-amine (CID 79602260) is 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.
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]propan-1-amine?
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]propan-1-amine is CCCNC(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]propan-1-amine?
The InChIKey is BNFJEVQWZLDUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2OS/c1-2-5-17-15(12-9-20-10-13(12)16)14-7-18-6-3-4-11(18)8-19-14/h9-11,14-15,17H,2-8H2,1H3.
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]propan-1-amine?
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 has a molecular weight of 359.33 g/mol, XLogP of 3.41, 5 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]propan-1-amine is sourced from PubChem (CID 79602260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).