2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol

C19H27BrN2O+2 — CID 11899368

IUPAC2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1C[NH+]1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)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/p+2/t14-,15+,16+/m1/s1
InChIKeyYNTXNYUEXYOHDS-PMPSAXMXSA-P
MW379.34 g/mol
LogP0.65
Rot. Bonds4

About 2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol

2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol (PubChem CID 11899368) has the molecular formula C19H27BrN2O+2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol
PubChem CID11899368
Molecular FormulaC19H27BrN2O+2
Molecular Weight379.34 g/mol
Exact Mass378.13
IUPAC Name2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1C[NH+]1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)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/p+2/t14-,15+,16+/m1/s1
InChIKeyYNTXNYUEXYOHDS-PMPSAXMXSA-P
XLogP0.65
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 11861509
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-chlorophenyl)methyl]piperazine-1,4-diium
CID 11906462
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 11897053
2-[[[3,5-bis[(5-bromo-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]-4-bromophenol
CID 177414869
4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol
CID 6980631
4-bromo-2-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]piperidin-1-ium-1-yl]methyl]phenol
CID 6980727
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium
CID 11917664
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 11899373
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7441146
[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
CID 6593190
4-bromo-2-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696439
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 11860054

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol?
The IUPAC name of 2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol (CID 11899368) is 2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol.
What is the SMILES notation for 2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol?
The canonical SMILES for 2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol is Oc1ccc(Br)cc1C[NH+]1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of 2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol?
The InChIKey is YNTXNYUEXYOHDS-PMPSAXMXSA-P. 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/p+2/t14-,15+,16+/m1/s1.
What are the key properties of 2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol?
2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol has a molecular weight of 379.34 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1,4-diium-1-yl]methyl]-4-bromophenol is sourced from PubChem (CID 11899368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).