N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C16H22BrClN2 — CID 103793219

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1C2CCCC1CC(NCc1cc(Br)ccc1Cl)C2
InChIInChI=1S/C16H22BrClN2/c1-20-14-3-2-4-15(20)9-13(8-14)19-10-11-7-12(17)5-6-16(11)18/h5-7,13-15,19H,2-4,8-10H2,1H3
InChIKeyHGVIYVZNRCIADM-UHFFFAOYSA-N
MW357.72 g/mol
LogP4.21
Rot. Bonds3

About N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 103793219) has the molecular formula C16H22BrClN2 and a molecular weight of 357.72 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID103793219
Molecular FormulaC16H22BrClN2
Molecular Weight357.72 g/mol
Exact Mass356.07
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1C2CCCC1CC(NCc1cc(Br)ccc1Cl)C2
InChIInChI=1S/C16H22BrClN2/c1-20-14-3-2-4-15(20)9-13(8-14)19-10-11-7-12(17)5-6-16(11)18/h5-7,13-15,19H,2-4,8-10H2,1H3
InChIKeyHGVIYVZNRCIADM-UHFFFAOYSA-N
XLogP4.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 103793219) is N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CN1C2CCCC1CC(NCc1cc(Br)ccc1Cl)C2.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is HGVIYVZNRCIADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2/c1-20-14-3-2-4-15(20)9-13(8-14)19-10-11-7-12(17)5-6-16(11)18/h5-7,13-15,19H,2-4,8-10H2,1H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 357.72 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 103793219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).