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

C13H21NO3 — CID 114146378

IUPAC5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol
SMILESCC(O)CCCNC(C)c1cc(O)cc(O)c1
InChIInChI=1S/C13H21NO3/c1-9(15)4-3-5-14-10(2)11-6-12(16)8-13(17)7-11/h6-10,14-17H,3-5H2,1-2H3
InChIKeyVDFLLEKPQTXUIK-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.91
Rot. Bonds6

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

5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol (PubChem CID 114146378) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol
PubChem CID114146378
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol
SMILESCC(O)CCCNC(C)c1cc(O)cc(O)c1
InChIInChI=1S/C13H21NO3/c1-9(15)4-3-5-14-10(2)11-6-12(16)8-13(17)7-11/h6-10,14-17H,3-5H2,1-2H3
InChIKeyVDFLLEKPQTXUIK-UHFFFAOYSA-N
XLogP1.91
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol
CID 107706031
5-[1-(3,5-dihydroxyphenyl)ethylamino]pentanamide
CID 106234521
5-[1-[3-[methyl(propan-2-yl)amino]propylamino]ethyl]benzene-1,3-diol
CID 106040787
5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol
CID 107706581
5-[1-(3-cyclopentylpropylamino)ethyl]benzene-1,3-diol
CID 106008779
5-[1-(3,3,3-trifluoropropylamino)ethyl]benzene-1,3-diol
CID 107706521
5-[1-[4-(2-methoxyethoxy)butylamino]ethyl]benzene-1,3-diol
CID 107707175
5-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzene-1,3-diol
CID 107706480
5-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pentan-2-ol
CID 107270306
4-[1-(4-hydroxypentylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 107270144
2-[1-(3,5-dihydroxyphenyl)ethylamino]ethanesulfonamide
CID 107705457
N-cyclopropyl-4-[1-(3,5-dihydroxyphenyl)ethylamino]butanamide
CID 107706794

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol (CID 114146378) is 5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol is CC(O)CCCNC(C)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol?
The InChIKey is VDFLLEKPQTXUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(15)4-3-5-14-10(2)11-6-12(16)8-13(17)7-11/h6-10,14-17H,3-5H2,1-2H3.
What are the key properties of 5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol?
5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol has a molecular weight of 239.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 114146378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).