2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol

C16H24N2O — CID 171281745

IUPAC2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol
SMILESCc1ccc([C@H](C2CCC2)N2CCNCC2)c(O)c1
InChIInChI=1S/C16H24N2O/c1-12-5-6-14(15(19)11-12)16(13-3-2-4-13)18-9-7-17-8-10-18/h5-6,11,13,16-17,19H,2-4,7-10H2,1H3/t16-/m0/s1
InChIKeyQDNICDZWWWOUOH-INIZCTEOSA-N
MW260.38 g/mol
LogP2.45
Rot. Bonds3

About 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol

2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol (PubChem CID 171281745) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol.

Molecular Properties

Compound Name2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol
PubChem CID171281745
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol
SMILESCc1ccc([C@H](C2CCC2)N2CCNCC2)c(O)c1
InChIInChI=1S/C16H24N2O/c1-12-5-6-14(15(19)11-12)16(13-3-2-4-13)18-9-7-17-8-10-18/h5-6,11,13,16-17,19H,2-4,7-10H2,1H3/t16-/m0/s1
InChIKeyQDNICDZWWWOUOH-INIZCTEOSA-N
XLogP2.45
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methylphenol
CID 171288260
1-[(S)-cyclobutyl-(2,5-dimethylphenyl)methyl]piperazine
CID 95465787
1-[(R)-cyclopentyl-(2,4-dimethylphenyl)methyl]piperazine
CID 95475271
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-5-methoxyphenol
CID 171274434
1-[(S)-cyclopentyl-(2,5-dimethylphenyl)methyl]piperazine;dihydrochloride
CID 171283985
1-[(R)-cyclohexyl-(2-fluoro-5-methylphenyl)methyl]piperazine;hydrochloride
CID 171169463
3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171287317
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
CID 171286806
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol
CID 171281738
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
CID 171274036
5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171294351
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
CID 171274179

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol?
The IUPAC name of 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol (CID 171281745) is 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol.
What is the SMILES notation for 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol?
The canonical SMILES for 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol is Cc1ccc([C@H](C2CCC2)N2CCNCC2)c(O)c1.
What is the InChIKey of 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol?
The InChIKey is QDNICDZWWWOUOH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-5-6-14(15(19)11-12)16(13-3-2-4-13)18-9-7-17-8-10-18/h5-6,11,13,16-17,19H,2-4,7-10H2,1H3/t16-/m0/s1.
What are the key properties of 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol?
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol has a molecular weight of 260.38 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-5-methylphenol is sourced from PubChem (CID 171281745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).