N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C17H24ClFN2 — CID 65471798

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCC(NC1CC2CCCC(C1)N2C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H24ClFN2/c1-11(12-6-7-17(19)16(18)8-12)20-13-9-14-4-3-5-15(10-13)21(14)2/h6-8,11,13-15,20H,3-5,9-10H2,1-2H3
InChIKeyOJQBFEIMGVULMU-UHFFFAOYSA-N
MW310.84 g/mol
LogP4.14
Rot. Bonds3

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 65471798) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID65471798
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCC(NC1CC2CCCC(C1)N2C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H24ClFN2/c1-11(12-6-7-17(19)16(18)8-12)20-13-9-14-4-3-5-15(10-13)21(14)2/h6-8,11,13-15,20H,3-5,9-10H2,1-2H3
InChIKeyOJQBFEIMGVULMU-UHFFFAOYSA-N
XLogP4.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine with MolForge

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Related Compounds

(1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 97323060
N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine
CID 80717161
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-propylpiperidin-4-amine
CID 43206713
1-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745931
N-[1-(2-chlorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471035
tert-butyl N-[3-[1-(3-chloro-4-fluorophenyl)ethylamino]cyclobutyl]carbamate
CID 107239026
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 103786746
3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile
CID 65471212
9-methyl-N-(1-thiophen-3-ylethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 65472914
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694247
N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107447869
N-[(4-chloro-2-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 114842413

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 65471798) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CC(NC1CC2CCCC(C1)N2C)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is OJQBFEIMGVULMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2/c1-11(12-6-7-17(19)16(18)8-12)20-13-9-14-4-3-5-15(10-13)21(14)2/h6-8,11,13-15,20H,3-5,9-10H2,1-2H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 310.84 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 65471798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).