4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol

C20H25BrN2O3 — CID 1148381

IUPAC4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCOc1cccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)c1OC
InChIInChI=1S/C20H25BrN2O3/c1-25-19-5-3-4-15(20(19)26-2)13-22-8-10-23(11-9-22)14-16-12-17(21)6-7-18(16)24/h3-7,12,24H,8-11,13-14H2,1-2H3
InChIKeyGPDFLPWLYMKOID-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.49
Rot. Bonds6

About 4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol

4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol (PubChem CID 1148381) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
PubChem CID1148381
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Name4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESCOc1cccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)c1OC
InChIInChI=1S/C20H25BrN2O3/c1-25-19-5-3-4-15(20(19)26-2)13-22-8-10-23(11-9-22)14-16-12-17(21)6-7-18(16)24/h3-7,12,24H,8-11,13-14H2,1-2H3
InChIKeyGPDFLPWLYMKOID-UHFFFAOYSA-N
XLogP3.49
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367362
4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148389
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine
CID 4085464
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
CID 82979345
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol (CID 1148381) is 4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol is COc1cccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)c1OC.
What is the InChIKey of 4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
The InChIKey is GPDFLPWLYMKOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-25-19-5-3-4-15(20(19)26-2)13-22-8-10-23(11-9-22)14-16-12-17(21)6-7-18(16)24/h3-7,12,24H,8-11,13-14H2,1-2H3.
What are the key properties of 4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol has a molecular weight of 421.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1148381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).