1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine

C19H23BrN2O — CID 1067931

IUPAC1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C19H23BrN2O/c1-23-19-8-7-17(13-18(19)20)15-22-11-9-21(10-12-22)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyPMUSFRUTSZUBBU-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.78
Rot. Bonds5

About 1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine

1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine (PubChem CID 1067931) has the molecular formula C19H23BrN2O and a molecular weight of 375.31 g/mol. Its IUPAC name is 1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
PubChem CID1067931
Molecular FormulaC19H23BrN2O
Molecular Weight375.31 g/mol
Exact Mass374.10
IUPAC Name1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C19H23BrN2O/c1-23-19-8-7-17(13-18(19)20)15-22-11-9-21(10-12-22)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyPMUSFRUTSZUBBU-UHFFFAOYSA-N
XLogP3.78
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid
CID 2874389
1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
CID 65282649
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367259

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine (CID 1067931) is 1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine is COc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Br.
What is the InChIKey of 1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine?
The InChIKey is PMUSFRUTSZUBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O/c1-23-19-8-7-17(13-18(19)20)15-22-11-9-21(10-12-22)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine?
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine has a molecular weight of 375.31 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 1067931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).