N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine

C15H20BrClFN3 — CID 106762792

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1F)C1CN2CCN1CC2
InChIInChI=1S/C15H20BrClFN3/c1-2-19-15(10-3-4-11(16)13(17)14(10)18)12-9-20-5-7-21(12)8-6-20/h3-4,12,15,19H,2,5-9H2,1H3
InChIKeyNJCZTJNXIRWXOM-UHFFFAOYSA-N
MW376.70 g/mol
LogP2.89
Rot. Bonds4

About N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine

N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine (PubChem CID 106762792) has the molecular formula C15H20BrClFN3 and a molecular weight of 376.70 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
PubChem CID106762792
Molecular FormulaC15H20BrClFN3
Molecular Weight376.70 g/mol
Exact Mass375.05
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1F)C1CN2CCN1CC2
InChIInChI=1S/C15H20BrClFN3/c1-2-19-15(10-3-4-11(16)13(17)14(10)18)12-9-20-5-7-21(12)8-6-20/h3-4,12,15,19H,2,5-9H2,1H3
InChIKeyNJCZTJNXIRWXOM-UHFFFAOYSA-N
XLogP2.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.70
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
CID 106765337
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine
CID 79974432
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]ethanamine
CID 106762415
N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 107560540
N-[(4-bromo-3-chloro-2-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methyl]ethanamine
CID 106762534
1-(4-bromo-3-chloro-2-fluorophenyl)-3-cyclopentyl-N-ethylpropan-1-amine
CID 106764781
3-[1,4-diazabicyclo[2.2.2]octan-2-yl(ethylamino)methyl]pyridin-2-amine
CID 79974436
N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine
CID 79974921
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
CID 106764869
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 114658168
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 106762270
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 106764707

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine (CID 106762792) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine is CCNC(c1ccc(Br)c(Cl)c1F)C1CN2CCN1CC2.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine?
The InChIKey is NJCZTJNXIRWXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClFN3/c1-2-19-15(10-3-4-11(16)13(17)14(10)18)12-9-20-5-7-21(12)8-6-20/h3-4,12,15,19H,2,5-9H2,1H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine has a molecular weight of 376.70 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine is sourced from PubChem (CID 106762792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).