4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol

C13H19BrN2O2 — CID 782430

IUPAC4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCOc1cc(Br)cc(CN2CCN(C)CC2)c1O
InChIInChI=1S/C13H19BrN2O2/c1-15-3-5-16(6-4-15)9-10-7-11(14)8-12(18-2)13(10)17/h7-8,17H,3-6,9H2,1-2H3
InChIKeyFSYBQTRDRIPYDV-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.91
Rot. Bonds3

About 4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol

4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol (PubChem CID 782430) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol
PubChem CID782430
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCOc1cc(Br)cc(CN2CCN(C)CC2)c1O
InChIInChI=1S/C13H19BrN2O2/c1-15-3-5-16(6-4-15)9-10-7-11(14)8-12(18-2)13(10)17/h7-8,17H,3-6,9H2,1-2H3
InChIKeyFSYBQTRDRIPYDV-UHFFFAOYSA-N
XLogP1.91
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.91
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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Related Compounds

4-(1-Azepanylmethyl)-2-bromo-6-methoxyphenol
CID 3772517
Cambridge id 5428453
CID 783275
4-Bromo-2-[(4-ethyl-1-piperazinyl)methyl]-6-methoxyphenol
CID 783416
1-(3-Bromo-benzyl)-4-(2,3-dimethoxy-benzyl)-piperazine
CID 17367319
F-1700
CID 50188
2-[4-[(5-Bromo-2-methoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 779882
4-Bromo-2-methoxy-6-{[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]methyl}phenol
CID 5721683
o-Cresol, 4-bromo-6-methoxy-alpha-(phenethylamino)-, hydrochloride
CID 50184
F-1699
CID 50186
4-Bromo-2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367370
3-[(5-Bromo-2-hydroxy-3-methoxyphenyl)methylamino]piperidin-2-one
CID 71880467
Cambridge id 5270860
CID 1377383

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol (CID 782430) is 4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol is COc1cc(Br)cc(CN2CCN(C)CC2)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol?
The InChIKey is FSYBQTRDRIPYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-15-3-5-16(6-4-15)9-10-7-11(14)8-12(18-2)13(10)17/h7-8,17H,3-6,9H2,1-2H3.
What are the key properties of 4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol?
4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol has a molecular weight of 315.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 782430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).