3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol

C15H22N2O2 — CID 171287317

IUPAC3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol
SMILESOc1cccc([C@@H](C2CCC2)N2CCNCC2)c1O
InChIInChI=1S/C15H22N2O2/c18-13-6-2-5-12(15(13)19)14(11-3-1-4-11)17-9-7-16-8-10-17/h2,5-6,11,14,16,18-19H,1,3-4,7-10H2/t14-/m1/s1
InChIKeyNDLPAQYVQUIRSJ-CQSZACIVSA-N
MW262.35 g/mol
LogP1.84
Rot. Bonds3

About 3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol

3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol (PubChem CID 171287317) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol
PubChem CID171287317
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol
SMILESOc1cccc([C@@H](C2CCC2)N2CCNCC2)c1O
InChIInChI=1S/C15H22N2O2/c18-13-6-2-5-12(15(13)19)14(11-3-1-4-11)17-9-7-16-8-10-17/h2,5-6,11,14,16,18-19H,1,3-4,7-10H2/t14-/m1/s1
InChIKeyNDLPAQYVQUIRSJ-CQSZACIVSA-N
XLogP1.84
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171175032
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol;hydrochloride
CID 171175033
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
CID 171286806
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171275973
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
CID 171274179
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171168242
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171274651
6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
CID 171297572
4-[(R)-cyclobutyl(piperazin-1-yl)methyl]naphthalen-1-ol;dihydrochloride
CID 171292394
1-[(R)-cyclobutyl-(2,3-difluorophenyl)methyl]piperazine;hydrochloride
CID 171175923
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methylphenol
CID 171288260

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol (CID 171287317) is 3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol is Oc1cccc([C@@H](C2CCC2)N2CCNCC2)c1O.
What is the InChIKey of 3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol?
The InChIKey is NDLPAQYVQUIRSJ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22N2O2/c18-13-6-2-5-12(15(13)19)14(11-3-1-4-11)17-9-7-16-8-10-17/h2,5-6,11,14,16,18-19H,1,3-4,7-10H2/t14-/m1/s1.
What are the key properties of 3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol?
3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol has a molecular weight of 262.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 171287317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).