4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol

C20H25BrN2O2 — CID 1371283

IUPAC4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCCOc1ccccc1CN1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C20H25BrN2O2/c1-2-25-20-6-4-3-5-16(20)14-22-9-11-23(12-10-22)15-17-13-18(21)7-8-19(17)24/h3-8,13,24H,2,9-12,14-15H2,1H3
InChIKeyJUUJHFBEOZZKAQ-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.87
Rot. Bonds6

About 4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol

4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol (PubChem CID 1371283) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
PubChem CID1371283
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Name4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCCOc1ccccc1CN1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C20H25BrN2O2/c1-2-25-20-6-4-3-5-16(20)14-22-9-11-23(12-10-22)15-17-13-18(21)7-8-19(17)24/h3-8,13,24H,2,9-12,14-15H2,1H3
InChIKeyJUUJHFBEOZZKAQ-UHFFFAOYSA-N
XLogP3.87
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol (CID 1371283) is 4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol is CCOc1ccccc1CN1CCN(Cc2cc(Br)ccc2O)CC1.
What is the InChIKey of 4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The InChIKey is JUUJHFBEOZZKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-2-25-20-6-4-3-5-16(20)14-22-9-11-23(12-10-22)15-17-13-18(21)7-8-19(17)24/h3-8,13,24H,2,9-12,14-15H2,1H3.
What are the key properties of 4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol has a molecular weight of 405.34 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1371283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).