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

C13H19BrN2O — CID 82974919

IUPAC2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol
SMILESCCN1CCN(Cc2cccc(Br)c2O)CC1
InChIInChI=1S/C13H19BrN2O/c1-2-15-6-8-16(9-7-15)10-11-4-3-5-12(14)13(11)17/h3-5,17H,2,6-10H2,1H3
InChIKeyYUNQXEWZWAVHQR-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.29
Rot. Bonds3

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

2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol (PubChem CID 82974919) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol
PubChem CID82974919
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol
SMILESCCN1CCN(Cc2cccc(Br)c2O)CC1
InChIInChI=1S/C13H19BrN2O/c1-2-15-6-8-16(9-7-15)10-11-4-3-5-12(14)13(11)17/h3-5,17H,2,6-10H2,1H3
InChIKeyYUNQXEWZWAVHQR-UHFFFAOYSA-N
XLogP2.29
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(pyrrolidin-1-ylmethyl)phenol
CID 78916446
1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 82986155
2-bromo-6-[(4-tert-butylpiperidin-1-yl)methyl]phenol
CID 82986532
2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol
CID 82981234
5-bromo-7-[(4-ethylpiperazin-1-yl)methyl]quinolin-8-ol
CID 18830094
4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1131780
4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol
CID 112553312
2-methoxy-6-[(4-propylpiperidin-1-yl)methyl]phenol
CID 82979967
2-bromo-6-[(2-propylpiperidin-1-yl)methyl]phenol
CID 83057106
1-[(2-bromophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126311
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylpiperazine
CID 782375
2-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 115280835

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol (CID 82974919) is 2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol is CCN1CCN(Cc2cccc(Br)c2O)CC1.
What is the InChIKey of 2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol?
The InChIKey is YUNQXEWZWAVHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-2-15-6-8-16(9-7-15)10-11-4-3-5-12(14)13(11)17/h3-5,17H,2,6-10H2,1H3.
What are the key properties of 2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol?
2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol has a molecular weight of 299.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 82974919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).