N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C16H22ClFN2 — CID 114452947

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1C2CCCC1CC(NCc1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C16H22ClFN2/c1-20-15-3-2-4-16(20)9-14(8-15)19-10-11-5-12(17)7-13(18)6-11/h5-7,14-16,19H,2-4,8-10H2,1H3
InChIKeyGTGQJFJCDOONCG-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.58
Rot. Bonds3

About N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 114452947) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID114452947
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1C2CCCC1CC(NCc1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C16H22ClFN2/c1-20-15-3-2-4-16(20)9-14(8-15)19-10-11-5-12(17)7-13(18)6-11/h5-7,14-16,19H,2-4,8-10H2,1H3
InChIKeyGTGQJFJCDOONCG-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-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 114842413
1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine
CID 114452693
9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107370684
N-[2-(3,5-difluorophenyl)ethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62604967
N-[(3-chloro-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 114452769
3-[(3-chloro-5-fluorophenyl)methylamino]-1-methylpyrrolidine-2,5-dione
CID 114452960
N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine
CID 114453071
N-[(5-bromo-2-chlorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 103793219
N-[(2,4-dimethylphenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471992
N-[(3-chloro-5-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 114452822
(1R,5S)-N-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 750316
N-[(3-chloro-5-methylphenyl)methyl]cyclobutanamine
CID 130727776

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 114452947) is N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CN1C2CCCC1CC(NCc1cc(F)cc(Cl)c1)C2.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is GTGQJFJCDOONCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-20-15-3-2-4-16(20)9-14(8-15)19-10-11-5-12(17)7-13(18)6-11/h5-7,14-16,19H,2-4,8-10H2,1H3.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
N-[(3-chloro-5-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-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 114452947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).