3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol

C22H30N2O — CID 10716545

IUPAC3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol
SMILESCC(C)CC(c1cccc(O)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N2O/c1-18(2)15-22(20-9-6-10-21(25)16-20)24-13-11-23(12-14-24)17-19-7-4-3-5-8-19/h3-10,16,18,22,25H,11-15,17H2,1-2H3
InChIKeyWOISGNJACAUTGW-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.30
Rot. Bonds6

About 3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol

3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol (PubChem CID 10716545) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol.

Molecular Properties

Compound Name3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol
PubChem CID10716545
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol
SMILESCC(C)CC(c1cccc(O)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N2O/c1-18(2)15-22(20-9-6-10-21(25)16-20)24-13-11-23(12-14-24)17-19-7-4-3-5-8-19/h3-10,16,18,22,25H,11-15,17H2,1-2H3
InChIKeyWOISGNJACAUTGW-UHFFFAOYSA-N
XLogP4.30
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[(1R)-1,2-diphenylethyl]piperazine
CID 71276997
2-(4-benzylpiperazin-1-yl)-2-phenylethanamine
CID 18071222
(2R)-2-(4-benzylpiperazin-1-yl)propan-1-ol
CID 129395668
3-[2-[4-(3-methylbut-2-enyl)piperazin-1-yl]-2-phenylethyl]phenol;dihydrochloride
CID 10410036
1-[(1S)-3-methyl-1-phenylbutyl]piperidine
CID 92967702
1-(3-methyl-1-phenylbutyl)piperidine
CID 3056530
2-hydroxy-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 71922355
1-benzyl-4-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazine
CID 1444378
1-benzyl-4-[(2R)-butan-2-yl]piperazine
CID 2248321
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(4-benzylpiperazin-1-yl)butanenitrile
CID 54946270
5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid
CID 18671802

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol?
The IUPAC name of 3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol (CID 10716545) is 3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol.
What is the SMILES notation for 3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol?
The canonical SMILES for 3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol is CC(C)CC(c1cccc(O)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol?
The InChIKey is WOISGNJACAUTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-18(2)15-22(20-9-6-10-21(25)16-20)24-13-11-23(12-14-24)17-19-7-4-3-5-8-19/h3-10,16,18,22,25H,11-15,17H2,1-2H3.
What are the key properties of 3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol?
3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol has a molecular weight of 338.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-benzylpiperazin-1-yl)-3-methylbutyl]phenol is sourced from PubChem (CID 10716545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).