4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol

C13H21NO3 — CID 3762

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IUPAC4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol
SMILESCCC(NC(C)C)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
InChIKeyHUYWAWARQUIQLE-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.91
Rot. Bonds5

About 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol

4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol (PubChem CID 3762) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol
PubChem CID3762
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol
SMILESCCC(NC(C)C)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
InChIKeyHUYWAWARQUIQLE-UHFFFAOYSA-N
XLogP1.91
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol?
The IUPAC name of 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol (CID 3762) is 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol?
The canonical SMILES for 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol is CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol?
The InChIKey is HUYWAWARQUIQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3.
What are the key properties of 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol?
4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol has a molecular weight of 239.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol is sourced from PubChem (CID 3762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).