4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol

C14H21BrN2O2 — CID 783416

IUPAC4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol
SMILESCCN1CCN(Cc2cc(Br)cc(OC)c2O)CC1
InChIInChI=1S/C14H21BrN2O2/c1-3-16-4-6-17(7-5-16)10-11-8-12(15)9-13(19-2)14(11)18/h8-9,18H,3-7,10H2,1-2H3
InChIKeyQCSGPPPPBNTAFZ-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.30
Rot. Bonds4

About 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol

4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol (PubChem CID 783416) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol
PubChem CID783416
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol
SMILESCCN1CCN(Cc2cc(Br)cc(OC)c2O)CC1
InChIInChI=1S/C14H21BrN2O2/c1-3-16-4-6-17(7-5-16)10-11-8-12(15)9-13(19-2)14(11)18/h8-9,18H,3-7,10H2,1-2H3
InChIKeyQCSGPPPPBNTAFZ-UHFFFAOYSA-N
XLogP2.30
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.30
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 5421389
CID 782430
Cambridge id 5428453
CID 783275
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-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol?
The IUPAC name of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol (CID 783416) is 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol.
What is the SMILES notation for 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol?
The canonical SMILES for 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol is CCN1CCN(Cc2cc(Br)cc(OC)c2O)CC1.
What is the InChIKey of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol?
The InChIKey is QCSGPPPPBNTAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-3-16-4-6-17(7-5-16)10-11-8-12(15)9-13(19-2)14(11)18/h8-9,18H,3-7,10H2,1-2H3.
What are the key properties of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol?
4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol has a molecular weight of 329.24 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methoxyphenol is sourced from PubChem (CID 783416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).