N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C16H22ClFN2 — CID 114842413

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1C2CCCC1CC(NCc1ccc(Cl)cc1F)C2
InChIInChI=1S/C16H22ClFN2/c1-20-14-3-2-4-15(20)9-13(8-14)19-10-11-5-6-12(17)7-16(11)18/h5-7,13-15,19H,2-4,8-10H2,1H3
InChIKeyXEXPNBZNALZDFX-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.58
Rot. Bonds3

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

N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 114842413) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID114842413
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1C2CCCC1CC(NCc1ccc(Cl)cc1F)C2
InChIInChI=1S/C16H22ClFN2/c1-20-14-3-2-4-15(20)9-13(8-14)19-10-11-5-6-12(17)7-16(11)18/h5-7,13-15,19H,2-4,8-10H2,1H3
InChIKeyXEXPNBZNALZDFX-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 114452947
N-[(2,4-dimethylphenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471992
N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 44592178
N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 103793219
N-[(4-chloro-2-fluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 114749969
3-chloro-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutan-1-amine
CID 103050005
N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 114842619
N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471798
N-[(2-ethoxyphenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65472919
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 111978459
9-methyl-N-[(5-methylfuran-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471793
3-[(4-chloro-2-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 114860029

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 114842413) is N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CN1C2CCCC1CC(NCc1ccc(Cl)cc1F)C2.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is XEXPNBZNALZDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-20-14-3-2-4-15(20)9-13(8-14)19-10-11-5-6-12(17)7-16(11)18/h5-7,13-15,19H,2-4,8-10H2,1H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 296.82 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 114842413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).