2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol

C19H24N2O2 — CID 783532

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCN(Cc3ccccc3)CC2)c(O)c1
InChIInChI=1S/C19H24N2O2/c1-23-18-8-7-17(19(22)13-18)15-21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3
InChIKeyLHVBSLSWEHZJFL-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.72
Rot. Bonds5

About 2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol

2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol (PubChem CID 783532) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
PubChem CID783532
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCN(Cc3ccccc3)CC2)c(O)c1
InChIInChI=1S/C19H24N2O2/c1-23-18-8-7-17(19(22)13-18)15-21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3
InChIKeyLHVBSLSWEHZJFL-UHFFFAOYSA-N
XLogP2.72
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 3816451
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-ol
CID 2845869
5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 82979792
2-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]-5-methoxyphenol
CID 42288726
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 82959226
2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 44529123
(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 30469431
2-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenol
CID 1371281
1-(1-benzylpiperidin-4-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 4999960
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
(3R)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882000

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol (CID 783532) is 2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol is COc1ccc(CN2CCN(Cc3ccccc3)CC2)c(O)c1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol?
The InChIKey is LHVBSLSWEHZJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-23-18-8-7-17(19(22)13-18)15-21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol?
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol has a molecular weight of 312.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol is sourced from PubChem (CID 783532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).