2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol

C18H21BrN2O — CID 1376500

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21BrN2O/c19-17-6-7-18(22)16(12-17)14-21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2
InChIKeyZXMWBZLEMBJXPN-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.47
Rot. Bonds4

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

2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol (PubChem CID 1376500) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol
PubChem CID1376500
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21BrN2O/c19-17-6-7-18(22)16(12-17)14-21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2
InChIKeyZXMWBZLEMBJXPN-UHFFFAOYSA-N
XLogP3.47
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol (CID 1376500) is 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol is Oc1ccc(Br)cc1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol?
The InChIKey is ZXMWBZLEMBJXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c19-17-6-7-18(22)16(12-17)14-21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol?
2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol has a molecular weight of 361.28 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-4-bromophenol is sourced from PubChem (CID 1376500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).