(2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol

C13H20N2O3 — CID 118986934

IUPAC(2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol
SMILESNc1ccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C13H20N2O3/c14-10-3-1-9(2-4-10)7-15-6-5-12(17)13(18)11(15)8-16/h1-4,11-13,16-18H,5-8,14H2/t11-,12-,13-/m1/s1
InChIKeyNFHWNRYACGOHPT-JHJVBQTASA-N
MW252.31 g/mol
LogP-0.44
Rot. Bonds3

About (2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol

(2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 118986934) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol
PubChem CID118986934
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol
SMILESNc1ccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C13H20N2O3/c14-10-3-1-9(2-4-10)7-15-6-5-12(17)13(18)11(15)8-16/h1-4,11-13,16-18H,5-8,14H2/t11-,12-,13-/m1/s1
InChIKeyNFHWNRYACGOHPT-JHJVBQTASA-N
XLogP-0.44
TPSA89.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of (2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol (CID 118986934) is (2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for (2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol is Nc1ccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)cc1.
What is the InChIKey of (2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is NFHWNRYACGOHPT-JHJVBQTASA-N. The full InChI is InChI=1S/C13H20N2O3/c14-10-3-1-9(2-4-10)7-15-6-5-12(17)13(18)11(15)8-16/h1-4,11-13,16-18H,5-8,14H2/t11-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol?
(2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol has a molecular weight of 252.31 g/mol, XLogP of -0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-1-[(4-aminophenyl)methyl]-2-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 118986934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).