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

C20H25BrN2O — CID 1371695

IUPAC4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCCc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1
InChIInChI=1S/C20H25BrN2O/c1-2-16-3-5-17(6-4-16)14-22-9-11-23(12-10-22)15-18-13-19(21)7-8-20(18)24/h3-8,13,24H,2,9-12,14-15H2,1H3
InChIKeyQCCRBCNJDNFMEM-UHFFFAOYSA-N
MW389.34 g/mol
LogP4.03
Rot. Bonds5

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

4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol (PubChem CID 1371695) has the molecular formula C20H25BrN2O and a molecular weight of 389.34 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol
PubChem CID1371695
Molecular FormulaC20H25BrN2O
Molecular Weight389.34 g/mol
Exact Mass388.12
IUPAC Name4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCCc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1
InChIInChI=1S/C20H25BrN2O/c1-2-16-3-5-17(6-4-16)14-22-9-11-23(12-10-22)15-18-13-19(21)7-8-20(18)24/h3-8,13,24H,2,9-12,14-15H2,1H3
InChIKeyQCCRBCNJDNFMEM-UHFFFAOYSA-N
XLogP4.03
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 54.03
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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Related Compounds

2,4-Dibromo-6-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135498007
4-Bromo-2-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135501759
4-Bromo-2-[(4-ethyl-1-piperazinyl)methyl]phenol
CID 782390
2,4-Dibromo-6-[(4-ethyl-1-piperazinyl)methyl]phenol
CID 1378307
4-Bromo-2-[(4-phenylpiperazinyl)methyl]phenol
CID 783701
6-Bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol
CID 2480303
4-Bromo-2-{[4-(4-chlorobenzyl)piperazin-1-yl]methyl}phenol
CID 2887065
4-Bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367378
2-((4-(Benzyl(ethyl)amino)piperidin-1-yl)methyl)-4-bromophenol oxalate
CID 17369361
5-[3-(4-Ethylphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol
CID 122184327
5-[3-(4-Methylphenyl)propyl]-2-(piperidin-1-ylmethyl)phenol
CID 122185202
2-[(4-Methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol
CID 122185208

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol (CID 1371695) is 4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol is CCc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1.
What is the InChIKey of 4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol?
The InChIKey is QCCRBCNJDNFMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O/c1-2-16-3-5-17(6-4-16)14-22-9-11-23(12-10-22)15-18-13-19(21)7-8-20(18)24/h3-8,13,24H,2,9-12,14-15H2,1H3.
What are the key properties of 4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol has a molecular weight of 389.34 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1371695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).