N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine

C16H23BrN2S — CID 71885858

IUPACN-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESBrc1cc(CNC2C3CCCC2CN(C2CC2)C3)cs1
InChIInChI=1S/C16H23BrN2S/c17-15-6-11(10-20-15)7-18-16-12-2-1-3-13(16)9-19(8-12)14-4-5-14/h6,10,12-14,16,18H,1-5,7-9H2
InChIKeyIJTCTMQDXCBPFT-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.86
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine

N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine (PubChem CID 71885858) has the molecular formula C16H23BrN2S and a molecular weight of 355.35 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine
PubChem CID71885858
Molecular FormulaC16H23BrN2S
Molecular Weight355.35 g/mol
Exact Mass354.08
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESBrc1cc(CNC2C3CCCC2CN(C2CC2)C3)cs1
InChIInChI=1S/C16H23BrN2S/c17-15-6-11(10-20-15)7-18-16-12-2-1-3-13(16)9-19(8-12)14-4-5-14/h6,10,12-14,16,18H,1-5,7-9H2
InChIKeyIJTCTMQDXCBPFT-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine (CID 71885858) is N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine is Brc1cc(CNC2C3CCCC2CN(C2CC2)C3)cs1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine?
The InChIKey is IJTCTMQDXCBPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2S/c17-15-6-11(10-20-15)7-18-16-12-2-1-3-13(16)9-19(8-12)14-4-5-14/h6,10,12-14,16,18H,1-5,7-9H2.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine?
N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine has a molecular weight of 355.35 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-amine is sourced from PubChem (CID 71885858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).