4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol

C11H18N2O2 — CID 46937065

IUPAC4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol
SMILESN[C@H](CC[C@@H](N)O)Cc1ccc(O)cc1
InChIInChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1
InChIKeyVTBBVHAOBBELOH-KOLCDFICSA-N
MW210.28 g/mol
LogP0.32
Rot. Bonds5

About 4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol

4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol (PubChem CID 46937065) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol.

Molecular Properties

Compound Name4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol
PubChem CID46937065
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol
SMILESN[C@H](CC[C@@H](N)O)Cc1ccc(O)cc1
InChIInChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1
InChIKeyVTBBVHAOBBELOH-KOLCDFICSA-N
XLogP0.32
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol?
The IUPAC name of 4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol (CID 46937065) is 4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol.
What is the SMILES notation for 4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol?
The canonical SMILES for 4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol is N[C@H](CC[C@@H](N)O)Cc1ccc(O)cc1.
What is the InChIKey of 4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol?
The InChIKey is VTBBVHAOBBELOH-KOLCDFICSA-N. The full InChI is InChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1.
What are the key properties of 4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol?
4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol has a molecular weight of 210.28 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol is sourced from PubChem (CID 46937065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).