4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol

C21H27BrN2O4 — CID 1148389

IUPAC4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C21H27BrN2O4/c1-26-19-12-21(28-3)20(27-2)11-16(19)14-24-8-6-23(7-9-24)13-15-10-17(22)4-5-18(15)25/h4-5,10-12,25H,6-9,13-14H2,1-3H3
InChIKeyJNRZTSOJVLYLFM-UHFFFAOYSA-N
MW451.36 g/mol
LogP3.50
Rot. Bonds7

About 4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol

4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol (PubChem CID 1148389) has the molecular formula C21H27BrN2O4 and a molecular weight of 451.36 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
PubChem CID1148389
Molecular FormulaC21H27BrN2O4
Molecular Weight451.36 g/mol
Exact Mass450.12
IUPAC Name4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C21H27BrN2O4/c1-26-19-12-21(28-3)20(27-2)11-16(19)14-24-8-6-23(7-9-24)13-15-10-17(22)4-5-18(15)25/h4-5,10-12,25H,6-9,13-14H2,1-3H3
InChIKeyJNRZTSOJVLYLFM-UHFFFAOYSA-N
XLogP3.50
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1371435
4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148381
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367362
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 90486139
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
CID 82979345
2-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenol
CID 1371281
4-bromo-2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979917
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol (CID 1148389) is 4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol is COc1cc(OC)c(OC)cc1CN1CCN(Cc2cc(Br)ccc2O)CC1.
What is the InChIKey of 4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The InChIKey is JNRZTSOJVLYLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O4/c1-26-19-12-21(28-3)20(27-2)11-16(19)14-24-8-6-23(7-9-24)13-15-10-17(22)4-5-18(15)25/h4-5,10-12,25H,6-9,13-14H2,1-3H3.
What are the key properties of 4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol has a molecular weight of 451.36 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1148389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).