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

C18H21BrN2O2 — CID 1067956

IUPAC2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
SMILESCOc1cc(CN2CCN(c3ccccc3)CC2)cc(Br)c1O
InChIInChI=1S/C18H21BrN2O2/c1-23-17-12-14(11-16(19)18(17)22)13-20-7-9-21(10-8-20)15-5-3-2-4-6-15/h2-6,11-12,22H,7-10,13H2,1H3
InChIKeyATLXNNXMEJKNEN-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.49
Rot. Bonds4

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

2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol (PubChem CID 1067956) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
PubChem CID1067956
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
SMILESCOc1cc(CN2CCN(c3ccccc3)CC2)cc(Br)c1O
InChIInChI=1S/C18H21BrN2O2/c1-23-17-12-14(11-16(19)18(17)22)13-20-7-9-21(10-8-20)15-5-3-2-4-6-15/h2-6,11-12,22H,7-10,13H2,1H3
InChIKeyATLXNNXMEJKNEN-UHFFFAOYSA-N
XLogP3.49
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
2-bromo-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
CID 1376813
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1131780
2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol
CID 2838540
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1377032
2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline
CID 82183738
2-bromo-6-methoxy-4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenol
CID 135576721
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol
CID 1377367
4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol
CID 135895133
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol (CID 1067956) is 2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol is COc1cc(CN2CCN(c3ccccc3)CC2)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol?
The InChIKey is ATLXNNXMEJKNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-23-17-12-14(11-16(19)18(17)22)13-20-7-9-21(10-8-20)15-5-3-2-4-6-15/h2-6,11-12,22H,7-10,13H2,1H3.
What are the key properties of 2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol?
2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol has a molecular weight of 377.28 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 1067956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).