1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine

C16H21BrFN — CID 43100719

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine
SMILESCC(NCc1cc(F)ccc1Br)C1CC2CCC1C2
InChIInChI=1S/C16H21BrFN/c1-10(15-7-11-2-3-12(15)6-11)19-9-13-8-14(18)4-5-16(13)17/h4-5,8,10-12,15,19H,2-3,6-7,9H2,1H3
InChIKeyNCEOHQWDKJPTPO-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.50
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine

1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine (PubChem CID 43100719) has the molecular formula C16H21BrFN and a molecular weight of 326.25 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine
PubChem CID43100719
Molecular FormulaC16H21BrFN
Molecular Weight326.25 g/mol
Exact Mass325.08
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine
SMILESCC(NCc1cc(F)ccc1Br)C1CC2CCC1C2
InChIInChI=1S/C16H21BrFN/c1-10(15-7-11-2-3-12(15)6-11)19-9-13-8-14(18)4-5-16(13)17/h4-5,8,10-12,15,19H,2-3,6-7,9H2,1H3
InChIKeyNCEOHQWDKJPTPO-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43312604
(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine
CID 129428903
(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3-fluorophenyl)methyl]ethanamine
CID 98074301
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 79710529
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-5-fluorobenzamide
CID 24699631
4-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-2,6-dibromophenol
CID 103602736
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4-fluorobenzamide
CID 24708984
1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 43178335
N-benzyl-1-(2-bicyclo[2.2.1]heptanyl)ethanamine
CID 43178334
2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol
CID 43095886
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 60714622
(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 129428935

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine (CID 43100719) is 1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine is CC(NCc1cc(F)ccc1Br)C1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine?
The InChIKey is NCEOHQWDKJPTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN/c1-10(15-7-11-2-3-12(15)6-11)19-9-13-8-14(18)4-5-16(13)17/h4-5,8,10-12,15,19H,2-3,6-7,9H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine?
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine has a molecular weight of 326.25 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 43100719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).