2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol

C20H25BrN2O2 — CID 1069645

IUPAC2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc(Br)c1O
InChIInChI=1S/C20H25BrN2O2/c1-14-5-4-6-18(15(14)2)23-9-7-22(8-10-23)13-16-11-17(21)20(24)19(12-16)25-3/h4-6,11-12,24H,7-10,13H2,1-3H3
InChIKeyQANPJOOBDBRKDL-UHFFFAOYSA-N
MW405.34 g/mol
LogP4.10
Rot. Bonds4

About 2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol

2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol (PubChem CID 1069645) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
PubChem CID1069645
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Name2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc(Br)c1O
InChIInChI=1S/C20H25BrN2O2/c1-14-5-4-6-18(15(14)2)23-9-7-22(8-10-23)13-16-11-17(21)20(24)19(12-16)25-3/h4-6,11-12,24H,7-10,13H2,1-3H3
InChIKeyQANPJOOBDBRKDL-UHFFFAOYSA-N
XLogP4.10
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-Dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine
CID 764138
4-[[4-(2,5-Dimethylphenyl)-1-piperazinyl]methyl]-2-methoxyphenol
CID 782696
4-[[4-(2,3-Dimethylphenyl)-1-piperazinyl]methyl]-2,6-dimethoxyphenol
CID 1377033
Cambridge id 5462807
CID 784453
1-(3-Methoxy-4-hydroxybenzyl)-4-phenylpiperazine
CID 114360
Piperazine, 1-(o-bromophenyl)-4-(3,4-dimethoxyphenethyl)-
CID 120964
Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(2,3-xylyl)-
CID 120974
Cambridge id 5259017
CID 791396
2-Bromo-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol
CID 1376926
Cambridge id 5413601
CID 3692726
Cambridge id 5428979
CID 1376471
Cambridge id 5270860
CID 1377383

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol (CID 1069645) is 2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol is COc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
The InChIKey is QANPJOOBDBRKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-14-5-4-6-18(15(14)2)23-9-7-22(8-10-23)13-16-11-17(21)20(24)19(12-16)25-3/h4-6,11-12,24H,7-10,13H2,1-3H3.
What are the key properties of 2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol?
2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol has a molecular weight of 405.34 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 1069645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).