4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol

C13H21NO3 — CID 107316713

IUPAC4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol
SMILESCC(NCCCCCO)c1ccc(O)cc1O
InChIInChI=1S/C13H21NO3/c1-10(14-7-3-2-4-8-15)12-6-5-11(16)9-13(12)17/h5-6,9-10,14-17H,2-4,7-8H2,1H3
InChIKeyPITKDCQSZMCDBS-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.91
Rot. Bonds7

About 4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol

4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol (PubChem CID 107316713) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol
PubChem CID107316713
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol
SMILESCC(NCCCCCO)c1ccc(O)cc1O
InChIInChI=1S/C13H21NO3/c1-10(14-7-3-2-4-8-15)12-6-5-11(16)9-13(12)17/h5-6,9-10,14-17H,2-4,7-8H2,1H3
InChIKeyPITKDCQSZMCDBS-UHFFFAOYSA-N
XLogP1.91
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
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': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
2-[1-(5-hydroxypentylamino)ethyl]-5-methylphenol
CID 107303108
2-[1-(5-hydroxypentylamino)ethyl]-5-methoxyphenol
CID 107303120
4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol
CID 115517298
4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol
CID 115516399
5-[1-(2,4-dihydroxyphenyl)ethylamino]pentanamide
CID 106234212
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646
4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol
CID 43203858
4-[1-(3-cyclopentylpropylamino)ethyl]benzene-1,3-diol
CID 106008680
3-fluoro-4-[1-(5-methylhexylamino)ethyl]phenol
CID 107715334
3-[1-(2,4-dihydroxyphenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934715
4-[1-(2-cyclobutylethylamino)ethyl]benzene-1,3-diol
CID 113478638

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol (CID 107316713) is 4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol is CC(NCCCCCO)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol?
The InChIKey is PITKDCQSZMCDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(14-7-3-2-4-8-15)12-6-5-11(16)9-13(12)17/h5-6,9-10,14-17H,2-4,7-8H2,1H3.
What are the key properties of 4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol?
4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol has a molecular weight of 239.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107316713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).