4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol

C14H21BrN2O — CID 82980898

IUPAC4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol
SMILESCCN1CCN(Cc2cc(Br)ccc2O)CC1C
InChIInChI=1S/C14H21BrN2O/c1-3-17-7-6-16(9-11(17)2)10-12-8-13(15)4-5-14(12)18/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3
InChIKeyACGDBSUSHPLPBQ-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.68
Rot. Bonds3

About 4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol

4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol (PubChem CID 82980898) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol
PubChem CID82980898
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol
SMILESCCN1CCN(Cc2cc(Br)ccc2O)CC1C
InChIInChI=1S/C14H21BrN2O/c1-3-17-7-6-16(9-11(17)2)10-12-8-13(15)4-5-14(12)18/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3
InChIKeyACGDBSUSHPLPBQ-UHFFFAOYSA-N
XLogP2.68
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.68
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

4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol
CID 167685812
1-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-3-ol
CID 121200307
4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol
CID 82983101
4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 773084
2-ethoxy-4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol
CID 82980462
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
CID 82979345
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
CID 63619708
4-bromo-2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979917
4-[(5-bromothiophen-2-yl)methyl]-1-ethyl-2-methylpiperazine
CID 63635018
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2,6-difluorophenol
CID 82979964

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol (CID 82980898) is 4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol is CCN1CCN(Cc2cc(Br)ccc2O)CC1C.
What is the InChIKey of 4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol?
The InChIKey is ACGDBSUSHPLPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-3-17-7-6-16(9-11(17)2)10-12-8-13(15)4-5-14(12)18/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3.
What are the key properties of 4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol?
4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol has a molecular weight of 313.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 82980898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).