2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol

C19H25BrN2O — CID 2887025

IUPAC2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CN1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C19H25BrN2O/c20-18-3-4-19(23)17(11-18)13-22-7-5-21(6-8-22)12-16-10-14-1-2-15(16)9-14/h1-4,11,14-16,23H,5-10,12-13H2
InChIKeyYNTXNYUEXYOHDS-UHFFFAOYSA-N
MW377.33 g/mol
LogP3.48
Rot. Bonds4

About 2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol

2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol (PubChem CID 2887025) has the molecular formula C19H25BrN2O and a molecular weight of 377.33 g/mol. Its IUPAC name is 2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol
PubChem CID2887025
Molecular FormulaC19H25BrN2O
Molecular Weight377.33 g/mol
Exact Mass376.12
IUPAC Name2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CN1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C19H25BrN2O/c20-18-3-4-19(23)17(11-18)13-22-7-5-21(6-8-22)12-16-10-14-1-2-15(16)9-14/h1-4,11,14-16,23H,5-10,12-13H2
InChIKeyYNTXNYUEXYOHDS-UHFFFAOYSA-N
XLogP3.48
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol?
The IUPAC name of 2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol (CID 2887025) is 2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol.
What is the SMILES notation for 2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol?
The canonical SMILES for 2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol is Oc1ccc(Br)cc1CN1CCN(CC2CC3C=CC2C3)CC1.
What is the InChIKey of 2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol?
The InChIKey is YNTXNYUEXYOHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O/c20-18-3-4-19(23)17(11-18)13-22-7-5-21(6-8-22)12-16-10-14-1-2-15(16)9-14/h1-4,11,14-16,23H,5-10,12-13H2.
What are the key properties of 2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol?
2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol has a molecular weight of 377.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol is sourced from PubChem (CID 2887025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).