4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol

C16H23BrN2O2 — CID 46840100

IUPAC4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(CC2CCCO2)CC1
InChIInChI=1S/C16H23BrN2O2/c17-14-3-4-16(20)13(10-14)11-18-5-7-19(8-6-18)12-15-2-1-9-21-15/h3-4,10,15,20H,1-2,5-9,11-12H2
InChIKeyLYOQBDGKVRWBJV-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.45
Rot. Bonds4

About 4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol

4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol (PubChem CID 46840100) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol
PubChem CID46840100
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(CC2CCCO2)CC1
InChIInChI=1S/C16H23BrN2O2/c17-14-3-4-16(20)13(10-14)11-18-5-7-19(8-6-18)12-15-2-1-9-21-15/h3-4,10,15,20H,1-2,5-9,11-12H2
InChIKeyLYOQBDGKVRWBJV-UHFFFAOYSA-N
XLogP2.45
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.45
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-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
4-bromo-2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979917
4-bromo-2-[(4-cyclohexylpiperazin-1-yl)methyl]phenol;oxalic acid
CID 2886476
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
1-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-3-ol
CID 121200307
4-bromo-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenol
CID 82981617
2-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-bromophenol
CID 104869925
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9167688
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 75526070
4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148389
4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
CID 82979345
4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol
CID 691917

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol (CID 46840100) is 4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol is Oc1ccc(Br)cc1CN1CCN(CC2CCCO2)CC1.
What is the InChIKey of 4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol?
The InChIKey is LYOQBDGKVRWBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c17-14-3-4-16(20)13(10-14)11-18-5-7-19(8-6-18)12-15-2-1-9-21-15/h3-4,10,15,20H,1-2,5-9,11-12H2.
What are the key properties of 4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol has a molecular weight of 355.28 g/mol, XLogP of 2.45, 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-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 46840100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).