N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

C19H23ClN2O — CID 17159447

IUPACN-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(-c2ccc(CNC3CN4CCC3CC4)o2)cc1Cl
InChIInChI=1S/C19H23ClN2O/c1-13-2-3-15(10-17(13)20)19-5-4-16(23-19)11-21-18-12-22-8-6-14(18)7-9-22/h2-5,10,14,18,21H,6-9,11-12H2,1H3
InChIKeyFYQRQTYAPCLZOT-UHFFFAOYSA-N
MW330.86 g/mol
LogP4.09
Rot. Bonds4

About N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 17159447) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID17159447
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC NameN-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(-c2ccc(CNC3CN4CCC3CC4)o2)cc1Cl
InChIInChI=1S/C19H23ClN2O/c1-13-2-3-15(10-17(13)20)19-5-4-16(23-19)11-21-18-12-22-8-6-14(18)7-9-22/h2-5,10,14,18,21H,6-9,11-12H2,1H3
InChIKeyFYQRQTYAPCLZOT-UHFFFAOYSA-N
XLogP4.09
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 17159447) is N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1ccc(-c2ccc(CNC3CN4CCC3CC4)o2)cc1Cl.
What is the InChIKey of N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is FYQRQTYAPCLZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O/c1-13-2-3-15(10-17(13)20)19-5-4-16(23-19)11-21-18-12-22-8-6-14(18)7-9-22/h2-5,10,14,18,21H,6-9,11-12H2,1H3.
What are the key properties of N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 330.86 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 17159447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).