1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine

C20H27BrN2O — CID 2880198

IUPAC1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(CC3CC4C=CC3C4)CC2)cc1Br
InChIInChI=1S/C20H27BrN2O/c1-24-20-5-3-16(12-19(20)21)13-22-6-8-23(9-7-22)14-18-11-15-2-4-17(18)10-15/h2-5,12,15,17-18H,6-11,13-14H2,1H3
InChIKeyYYBQGKNCXLPPSM-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.79
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine (PubChem CID 2880198) has the molecular formula C20H27BrN2O and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
PubChem CID2880198
Molecular FormulaC20H27BrN2O
Molecular Weight391.35 g/mol
Exact Mass390.13
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(CC3CC4C=CC3C4)CC2)cc1Br
InChIInChI=1S/C20H27BrN2O/c1-24-20-5-3-16(12-19(20)21)13-22-6-8-23(9-7-22)14-18-11-15-2-4-17(18)10-15/h2-5,12,15,17-18H,6-11,13-14H2,1H3
InChIKeyYYBQGKNCXLPPSM-UHFFFAOYSA-N
XLogP3.79
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 11880680
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine
CID 11863963
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 11893055
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 806634
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 7108948
4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 2880200
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 3145139
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 11897034
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-ethoxyphenyl)methyl]piperazine
CID 6559377
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 7120170
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 787049

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine (CID 2880198) is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine is COc1ccc(CN2CCN(CC3CC4C=CC3C4)CC2)cc1Br.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine?
The InChIKey is YYBQGKNCXLPPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O/c1-24-20-5-3-16(12-19(20)21)13-22-6-8-23(9-7-22)14-18-11-15-2-4-17(18)10-15/h2-5,12,15,17-18H,6-11,13-14H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine?
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine has a molecular weight of 391.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 2880198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).