2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine

C14H22BrN3S — CID 79175202

IUPAC2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine
SMILESCN1C2CCC1CN(C(CN)c1cc(Br)cs1)CC2
InChIInChI=1S/C14H22BrN3S/c1-17-11-2-3-12(17)8-18(5-4-11)13(7-16)14-6-10(15)9-19-14/h6,9,11-13H,2-5,7-8,16H2,1H3
InChIKeyGRYPEEOSVFPMQK-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.68
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine

2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine (PubChem CID 79175202) has the molecular formula C14H22BrN3S and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine
PubChem CID79175202
Molecular FormulaC14H22BrN3S
Molecular Weight344.32 g/mol
Exact Mass343.07
IUPAC Name2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine
SMILESCN1C2CCC1CN(C(CN)c1cc(Br)cs1)CC2
InChIInChI=1S/C14H22BrN3S/c1-17-11-2-3-12(17)8-18(5-4-11)13(7-16)14-6-10(15)9-19-14/h6,9,11-13H,2-5,7-8,16H2,1H3
InChIKeyGRYPEEOSVFPMQK-UHFFFAOYSA-N
XLogP2.68
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine?
The IUPAC name of 2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine (CID 79175202) is 2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine is CN1C2CCC1CN(C(CN)c1cc(Br)cs1)CC2.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine?
The InChIKey is GRYPEEOSVFPMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3S/c1-17-11-2-3-12(17)8-18(5-4-11)13(7-16)14-6-10(15)9-19-14/h6,9,11-13H,2-5,7-8,16H2,1H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine?
2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine has a molecular weight of 344.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine is sourced from PubChem (CID 79175202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).