1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine

C13H19BrN2OS — CID 66392648

IUPAC1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine
SMILESCC(N)C(c1ccc(Br)s1)N1CC2CCC(C1)O2
InChIInChI=1S/C13H19BrN2OS/c1-8(15)13(11-4-5-12(14)18-11)16-6-9-2-3-10(7-16)17-9/h4-5,8-10,13H,2-3,6-7,15H2,1H3
InChIKeyDBLIDVQACIRSSS-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.76
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine

1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine (PubChem CID 66392648) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine
PubChem CID66392648
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine
SMILESCC(N)C(c1ccc(Br)s1)N1CC2CCC(C1)O2
InChIInChI=1S/C13H19BrN2OS/c1-8(15)13(11-4-5-12(14)18-11)16-6-9-2-3-10(7-16)17-9/h4-5,8-10,13H,2-3,6-7,15H2,1H3
InChIKeyDBLIDVQACIRSSS-UHFFFAOYSA-N
XLogP2.76
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine (CID 66392648) is 1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine is CC(N)C(c1ccc(Br)s1)N1CC2CCC(C1)O2.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine?
The InChIKey is DBLIDVQACIRSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-8(15)13(11-4-5-12(14)18-11)16-6-9-2-3-10(7-16)17-9/h4-5,8-10,13H,2-3,6-7,15H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine?
1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine has a molecular weight of 331.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-amine is sourced from PubChem (CID 66392648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).