2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol

C20H26N2O — CID 818460

IUPAC2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol
SMILESCC(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H26N2O/c1-16(2)17-8-9-20(23)18(14-17)15-21-10-12-22(13-11-21)19-6-4-3-5-7-19/h3-9,14,16,23H,10-13,15H2,1-2H3
InChIKeyUIOJEXKUHMUQHC-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.84
Rot. Bonds4

About 2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol

2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol (PubChem CID 818460) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol
PubChem CID818460
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol
SMILESCC(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H26N2O/c1-16(2)17-8-9-20(23)18(14-17)15-21-10-12-22(13-11-21)19-6-4-3-5-7-19/h3-9,14,16,23H,10-13,15H2,1-2H3
InChIKeyUIOJEXKUHMUQHC-UHFFFAOYSA-N
XLogP3.84
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.84
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-[Bis[4-(dimethylamino)phenyl]methyl]phenol
CID 221110
3-(4-Benzyl-piperazin-1-yl)-phenol
CID 10015867
2-[1-(4-Phenyl-piperazin-1-ylimino)-ethyl]-phenol
CID 135492287
(R)-6-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24754478
(R)-7-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 44588498
US10934303, Example 20
CID 137348774
7-((2-(4-Phenyl-piperazin-1-yl)-ethyl)-propyl-amino)-5,6,7,8-tetrahydro-naphthalen-2-ol
CID 10178704
(+)-7-[(4-(4-Phenylpiperazin-1-yl)butyl)(propyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22261332
(S)-6-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24754542
3-[(2S)-2-methyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
CID 49850462
(1,1'-Biphenyl)-4-ol, 3-(1-piperidinylmethyl)-
CID 48128
2-{[4-(Diethylamino)piperidin-1-Yl]methyl}-6-Iodo-4-[3-(Phenylamino)prop-1-Yn-1-Yl]phenol
CID 56844250

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol?
The IUPAC name of 2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol (CID 818460) is 2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol.
What is the SMILES notation for 2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol?
The canonical SMILES for 2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol is CC(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol?
The InChIKey is UIOJEXKUHMUQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-16(2)17-8-9-20(23)18(14-17)15-21-10-12-22(13-11-21)19-6-4-3-5-7-19/h3-9,14,16,23H,10-13,15H2,1-2H3.
What are the key properties of 2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol?
2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol has a molecular weight of 310.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylpiperazin-1-yl)methyl]-4-propan-2-ylphenol is sourced from PubChem (CID 818460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).