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

C14H21BrN2O — CID 112553312

IUPAC4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol
SMILESCCN1CCN(Cc2cc(Br)cc(C)c2O)CC1
InChIInChI=1S/C14H21BrN2O/c1-3-16-4-6-17(7-5-16)10-12-9-13(15)8-11(2)14(12)18/h8-9,18H,3-7,10H2,1-2H3
InChIKeyOFAZSLVUKAKZQK-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.60
Rot. Bonds3

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

4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol (PubChem CID 112553312) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol.

Molecular Properties

Compound Name4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol
PubChem CID112553312
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol
SMILESCCN1CCN(Cc2cc(Br)cc(C)c2O)CC1
InChIInChI=1S/C14H21BrN2O/c1-3-16-4-6-17(7-5-16)10-12-9-13(15)8-11(2)14(12)18/h8-9,18H,3-7,10H2,1-2H3
InChIKeyOFAZSLVUKAKZQK-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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-methyl-6-[(4-propylpiperazin-1-yl)methyl]phenol
CID 112553308
4-bromo-2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]phenol
CID 112553412
4-bromo-2-[(2-ethylmorpholin-4-yl)methyl]-6-methylphenol
CID 112553400
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol
CID 115903877
4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 112553630
2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 82974919
4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol
CID 115904024
4-bromo-2-methyl-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]phenol
CID 112553577
4-bromo-2-methyl-6-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)azetidin-1-yl]methyl]phenol
CID 154772265
1-[(4-bromo-2-chlorophenyl)methyl]-4-ethylpiperazine
CID 91800436
5-bromo-7-[(4-ethylpiperazin-1-yl)methyl]quinolin-8-ol
CID 18830094
4-bromo-2-methyl-6-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenol
CID 114598012

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol?
The IUPAC name of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol (CID 112553312) is 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol.
What is the SMILES notation for 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol?
The canonical SMILES for 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol is CCN1CCN(Cc2cc(Br)cc(C)c2O)CC1.
What is the InChIKey of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol?
The InChIKey is OFAZSLVUKAKZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-3-16-4-6-17(7-5-16)10-12-9-13(15)8-11(2)14(12)18/h8-9,18H,3-7,10H2,1-2H3.
What are the key properties of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol?
4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol has a molecular weight of 313.24 g/mol, XLogP of 2.60, 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-ethylpiperazin-1-yl)methyl]-6-methylphenol is sourced from PubChem (CID 112553312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).