2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine

C17H23BrFNO — CID 103394668

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine
SMILESCNC(CC1CC2CCC1C2)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C17H23BrFNO/c1-20-16(7-12-6-10-3-4-11(12)5-10)13-8-14(18)15(19)9-17(13)21-2/h8-12,16,20H,3-7H2,1-2H3
InChIKeyNSXOHBSDNPEBLM-UHFFFAOYSA-N
MW356.28 g/mol
LogP4.68
Rot. Bonds5

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine

2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine (PubChem CID 103394668) has the molecular formula C17H23BrFNO and a molecular weight of 356.28 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine
PubChem CID103394668
Molecular FormulaC17H23BrFNO
Molecular Weight356.28 g/mol
Exact Mass355.09
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine
SMILESCNC(CC1CC2CCC1C2)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C17H23BrFNO/c1-20-16(7-12-6-10-3-4-11(12)5-10)13-8-14(18)15(19)9-17(13)21-2/h8-12,16,20H,3-7H2,1-2H3
InChIKeyNSXOHBSDNPEBLM-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine with MolForge

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methoxy-4-methylphenyl)-N-methylethanamine
CID 106792090
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-bromo-5-methylphenyl)-N-methylethanamine
CID 105012696
1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-1-amine
CID 103394525
2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
CID 103396366
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-dimethoxyphenyl)-N-methylethanamine
CID 105012745
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylbutan-1-amine
CID 103394558
2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63447906
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine
CID 104657552
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-bromo-5-methoxyphenyl)-N-ethylethanamine
CID 105167818
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63443197
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloro-4-methoxyphenyl)-N-methylethanamine
CID 43480990
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4-dichlorophenyl)-N-methylethanamine
CID 63502583

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine (CID 103394668) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine is CNC(CC1CC2CCC1C2)c1cc(Br)c(F)cc1OC.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine?
The InChIKey is NSXOHBSDNPEBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO/c1-20-16(7-12-6-10-3-4-11(12)5-10)13-8-14(18)15(19)9-17(13)21-2/h8-12,16,20H,3-7H2,1-2H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine?
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine has a molecular weight of 356.28 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 103394668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).