[4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid

C12H19BN2O2 — CID 20765939

IUPAC[4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(Nc2ccccc2O)CC1
InChIInChI=1S/C12H19BN2O2/c1-13(17)15-8-6-10(7-9-15)14-11-4-2-3-5-12(11)16/h2-5,10,14,16-17H,6-9H2,1H3
InChIKeyJWQJMWLKQCGQNG-UHFFFAOYSA-N
MW234.11 g/mol
LogP1.38
Rot. Bonds3

About [4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid

[4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid (PubChem CID 20765939) has the molecular formula C12H19BN2O2 and a molecular weight of 234.11 g/mol. Its IUPAC name is [4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid
PubChem CID20765939
Molecular FormulaC12H19BN2O2
Molecular Weight234.11 g/mol
Exact Mass234.15
IUPAC Name[4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(Nc2ccccc2O)CC1
InChIInChI=1S/C12H19BN2O2/c1-13(17)15-8-6-10(7-9-15)14-11-4-2-3-5-12(11)16/h2-5,10,14,16-17H,6-9H2,1H3
InChIKeyJWQJMWLKQCGQNG-UHFFFAOYSA-N
XLogP1.38
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.11
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyanilino)piperidine-1-carboxylic acid
CID 22293852
2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]phenol
CID 70862184
2-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)amino]phenol
CID 141034176
(4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid
CID 160654676
N-(9-ethylcarbazol-3-yl)-2-[4-(2-hydroxyanilino)piperidin-1-yl]acetamide
CID 24985386
[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 59451242
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
ethane;N-(2-methylphenyl)-1-phosphanylpiperidin-4-amine
CID 54240879
methyl 2-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43139508
(4-ethyl-2-hydroxyphenyl)-[4-(2-methylanilino)piperidin-1-yl]methanone
CID 167744134
4-(2-methylsulfanylanilino)piperidine-1-carboxamide
CID 43781018
2-[4-(2-hydroxyanilino)piperidin-1-yl]-N-(9-oxofluoren-3-yl)acetamide
CID 24985384

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid (CID 20765939) is [4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(Nc2ccccc2O)CC1.
What is the InChIKey of [4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid?
The InChIKey is JWQJMWLKQCGQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O2/c1-13(17)15-8-6-10(7-9-15)14-11-4-2-3-5-12(11)16/h2-5,10,14,16-17H,6-9H2,1H3.
What are the key properties of [4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid?
[4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid has a molecular weight of 234.11 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyanilino)piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 20765939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).