(1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C15H21BrN2 — CID 53255098

IUPAC(1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1[C@@H]2CCC[C@H]1CC(Nc1ccccc1Br)C2
InChIInChI=1S/C15H21BrN2/c1-18-12-5-4-6-13(18)10-11(9-12)17-15-8-3-2-7-14(15)16/h2-3,7-8,11-13,17H,4-6,9-10H2,1H3/t11?,12-,13+
InChIKeyUZJWAFOJOSGEKL-YHWZYXNKSA-N
MW309.25 g/mol
LogP3.88
Rot. Bonds2

About (1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

(1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 53255098) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is (1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name(1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID53255098
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name(1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1[C@@H]2CCC[C@H]1CC(Nc1ccccc1Br)C2
InChIInChI=1S/C15H21BrN2/c1-18-12-5-4-6-13(18)10-11(9-12)17-15-8-3-2-7-14(15)16/h2-3,7-8,11-13,17H,4-6,9-10H2,1H3/t11?,12-,13+
InChIKeyUZJWAFOJOSGEKL-YHWZYXNKSA-N
XLogP3.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of (1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 53255098) is (1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for (1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for (1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CN1[C@@H]2CCC[C@H]1CC(Nc1ccccc1Br)C2.
What is the InChIKey of (1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is UZJWAFOJOSGEKL-YHWZYXNKSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-18-12-5-4-6-13(18)10-11(9-12)17-15-8-3-2-7-14(15)16/h2-3,7-8,11-13,17H,4-6,9-10H2,1H3/t11?,12-,13+.
What are the key properties of (1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
(1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 309.25 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 53255098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).