2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine

C19H28BrN — CID 114330715

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine
SMILESCCNC(CC1CC2CCC1C2)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C19H28BrN/c1-4-21-18(11-16-10-14-5-6-15(16)9-14)17-7-12(2)19(20)13(3)8-17/h7-8,14-16,18,21H,4-6,9-11H2,1-3H3
InChIKeyRJELPRKQEDCGCY-UHFFFAOYSA-N
MW350.34 g/mol
LogP5.54
Rot. Bonds5

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine

2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine (PubChem CID 114330715) has the molecular formula C19H28BrN and a molecular weight of 350.34 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine
PubChem CID114330715
Molecular FormulaC19H28BrN
Molecular Weight350.34 g/mol
Exact Mass349.14
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine
SMILESCCNC(CC1CC2CCC1C2)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C19H28BrN/c1-4-21-18(11-16-10-14-5-6-15(16)9-14)17-7-12(2)19(20)13(3)8-17/h7-8,14-16,18,21H,4-6,9-11H2,1-3H3
InChIKeyRJELPRKQEDCGCY-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 79991546
2-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 105012701
2-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-1-(2-fluoro-4,6-dimethylphenyl)ethanamine
CID 106883887
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylphenyl)-N-methylethanamine
CID 43480253
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine
CID 107994380
2-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-1-(2,4,5-trifluorophenyl)ethanamine
CID 103302763
1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 114330620
2-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-1-(2-fluoro-4-methylphenyl)ethanamine
CID 105012810
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-bromo-5-methoxyphenyl)-N-ethylethanamine
CID 105167818
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-fluoro-3-methylphenyl)-N-methylethanamine
CID 79559314
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 43495146
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-dichlorophenyl)-N-ethylethanamine
CID 105012664

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine (CID 114330715) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine is CCNC(CC1CC2CCC1C2)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine?
The InChIKey is RJELPRKQEDCGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN/c1-4-21-18(11-16-10-14-5-6-15(16)9-14)17-7-12(2)19(20)13(3)8-17/h7-8,14-16,18,21H,4-6,9-11H2,1-3H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine?
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine has a molecular weight of 350.34 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3,5-dimethylphenyl)-N-ethylethanamine is sourced from PubChem (CID 114330715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).