9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine

C17H25BrN2O — CID 82859648

IUPAC9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2c1cc(Br)cc(OC)c1
InChIInChI=1S/C17H25BrN2O/c1-3-19-13-9-14-5-4-6-15(10-13)20(14)16-7-12(18)8-17(11-16)21-2/h7-8,11,13-15,19H,3-6,9-10H2,1-2H3
InChIKeyOQAUUGLYVLUAQP-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.96
Rot. Bonds4

About 9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine

9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 82859648) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID82859648
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2c1cc(Br)cc(OC)c1
InChIInChI=1S/C17H25BrN2O/c1-3-19-13-9-14-5-4-6-15(10-13)20(14)16-7-12(18)8-17(11-16)21-2/h7-8,11,13-15,19H,3-6,9-10H2,1-2H3
InChIKeyOQAUUGLYVLUAQP-UHFFFAOYSA-N
XLogP3.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 82859648) is 9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine is CCNC1CC2CCCC(C1)N2c1cc(Br)cc(OC)c1.
What is the InChIKey of 9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is OQAUUGLYVLUAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-3-19-13-9-14-5-4-6-15(10-13)20(14)16-7-12(18)8-17(11-16)21-2/h7-8,11,13-15,19H,3-6,9-10H2,1-2H3.
What are the key properties of 9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 353.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 82859648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).