1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine

C18H25BrN2 — CID 98125128

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine
SMILESBrc1ccccc1CN1CCN([C@@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C18H25BrN2/c19-17-4-2-1-3-16(17)13-20-7-9-21(10-8-20)18-12-14-5-6-15(18)11-14/h1-4,14-15,18H,5-13H2/t14-,15-,18-/m1/s1
InChIKeyDBMJAGQEOZSSKX-IIDMSEBBSA-N
MW349.32 g/mol
LogP3.76
Rot. Bonds3

About 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine

1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine (PubChem CID 98125128) has the molecular formula C18H25BrN2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine
PubChem CID98125128
Molecular FormulaC18H25BrN2
Molecular Weight349.32 g/mol
Exact Mass348.12
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine
SMILESBrc1ccccc1CN1CCN([C@@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C18H25BrN2/c19-17-4-2-1-3-16(17)13-20-7-9-21(10-8-20)18-12-14-5-6-15(18)11-14/h1-4,14-15,18H,5-13H2/t14-,15-,18-/m1/s1
InChIKeyDBMJAGQEOZSSKX-IIDMSEBBSA-N
XLogP3.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2902564
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 98134363
1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 90483737
1-benzyl-4-(2-bicyclo[2.2.1]heptanyl)piperazine;oxalic acid
CID 17385176
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(4-chlorophenyl)methyl]piperazine
CID 50935549
1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine
CID 11896886
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 6542710
1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366690
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 98124868
2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-1-phenylethanol
CID 111701832
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 11897044

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine (CID 98125128) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine is Brc1ccccc1CN1CCN([C@@H]2C[C@@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine?
The InChIKey is DBMJAGQEOZSSKX-IIDMSEBBSA-N. The full InChI is InChI=1S/C18H25BrN2/c19-17-4-2-1-3-16(17)13-20-7-9-21(10-8-20)18-12-14-5-6-15(18)11-14/h1-4,14-15,18H,5-13H2/t14-,15-,18-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine has a molecular weight of 349.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine is sourced from PubChem (CID 98125128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).