2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine

C18H26BrNO — CID 104657552

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine
SMILESCCOc1ccc(C(CC2CC3CCC2C3)NC)cc1Br
InChIInChI=1S/C18H26BrNO/c1-3-21-18-7-6-14(10-16(18)19)17(20-2)11-15-9-12-4-5-13(15)8-12/h6-7,10,12-13,15,17,20H,3-5,8-9,11H2,1-2H3
InChIKeySWSBCLCTDWVUBU-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.93
Rot. Bonds6

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine

2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine (PubChem CID 104657552) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine
PubChem CID104657552
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine
SMILESCCOc1ccc(C(CC2CC3CCC2C3)NC)cc1Br
InChIInChI=1S/C18H26BrNO/c1-3-21-18-7-6-14(10-16(18)19)17(20-2)11-15-9-12-4-5-13(15)8-12/h6-7,10,12-13,15,17,20H,3-5,8-9,11H2,1-2H3
InChIKeySWSBCLCTDWVUBU-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine with MolForge

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloro-4-methoxyphenyl)-N-methylethanamine
CID 43480990
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylphenyl)-N-methylethanamine
CID 43480253
2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 104661909
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-bromo-5-methylphenyl)-N-methylethanamine
CID 105012696
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-bromo-3-chlorophenyl)ethyl]propan-1-amine
CID 105012937
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine
CID 103394668
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(difluoromethoxy)phenyl]-N-methylethanamine
CID 105012798
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine
CID 105012799
2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(2-propoxyphenyl)ethanamine
CID 105035765
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4-dichlorophenyl)-N-methylethanamine
CID 63502583
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methoxy-4-methylphenyl)-N-methylethanamine
CID 106792090

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine (CID 104657552) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine is CCOc1ccc(C(CC2CC3CCC2C3)NC)cc1Br.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine?
The InChIKey is SWSBCLCTDWVUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-3-21-18-7-6-14(10-16(18)19)17(20-2)11-15-9-12-4-5-13(15)8-12/h6-7,10,12-13,15,17,20H,3-5,8-9,11H2,1-2H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine?
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine has a molecular weight of 352.32 g/mol, XLogP of 4.93, 6 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-(3-bromo-4-ethoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 104657552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).