9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine

C17H25BrN2 — CID 107639351

IUPAC9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2c1cccc(Br)c1C
InChIInChI=1S/C17H25BrN2/c1-3-19-13-10-14-6-4-7-15(11-13)20(14)17-9-5-8-16(18)12(17)2/h5,8-9,13-15,19H,3-4,6-7,10-11H2,1-2H3
InChIKeyVYCIUVWBEXZBBU-UHFFFAOYSA-N
MW337.31 g/mol
LogP4.26
Rot. Bonds3

About 9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine

9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 107639351) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID107639351
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC Name9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2c1cccc(Br)c1C
InChIInChI=1S/C17H25BrN2/c1-3-19-13-10-14-6-4-7-15(11-13)20(14)17-9-5-8-16(18)12(17)2/h5,8-9,13-15,19H,3-4,6-7,10-11H2,1-2H3
InChIKeyVYCIUVWBEXZBBU-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 107639351) is 9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine is CCNC1CC2CCCC(C1)N2c1cccc(Br)c1C.
What is the InChIKey of 9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is VYCIUVWBEXZBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2/c1-3-19-13-10-14-6-4-7-15(11-13)20(14)17-9-5-8-16(18)12(17)2/h5,8-9,13-15,19H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of 9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 337.31 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 107639351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).