9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C17H25BrN2 — CID 81289517

IUPAC9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCc1cc(Br)ccc1N1C2CCCC1CC(NC)C2
InChIInChI=1S/C17H25BrN2/c1-3-12-9-13(18)7-8-17(12)20-15-5-4-6-16(20)11-14(10-15)19-2/h7-9,14-16,19H,3-6,10-11H2,1-2H3
InChIKeyZSXOTNXFMLSWAM-UHFFFAOYSA-N
MW337.31 g/mol
LogP4.12
Rot. Bonds3

About 9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine

9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 81289517) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID81289517
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC Name9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCc1cc(Br)ccc1N1C2CCCC1CC(NC)C2
InChIInChI=1S/C17H25BrN2/c1-3-12-9-13(18)7-8-17(12)20-15-5-4-6-16(20)11-14(10-15)19-2/h7-9,14-16,19H,3-6,10-11H2,1-2H3
InChIKeyZSXOTNXFMLSWAM-UHFFFAOYSA-N
XLogP4.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 81289517) is 9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CCc1cc(Br)ccc1N1C2CCCC1CC(NC)C2.
What is the InChIKey of 9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is ZSXOTNXFMLSWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2/c1-3-12-9-13(18)7-8-17(12)20-15-5-4-6-16(20)11-14(10-15)19-2/h7-9,14-16,19H,3-6,10-11H2,1-2H3.
What are the key properties of 9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 337.31 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromo-2-ethylphenyl)-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 81289517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).