2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol

C13H21NO3 — CID 66090624

IUPAC2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol
SMILESCC(CCO)CNC(C)c1cc(O)ccc1O
InChIInChI=1S/C13H21NO3/c1-9(5-6-15)8-14-10(2)12-7-11(16)3-4-13(12)17/h3-4,7,9-10,14-17H,5-6,8H2,1-2H3
InChIKeyJVIXZKREXQDJPQ-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.77
Rot. Bonds6

About 2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol

2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol (PubChem CID 66090624) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol
PubChem CID66090624
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol
SMILESCC(CCO)CNC(C)c1cc(O)ccc1O
InChIInChI=1S/C13H21NO3/c1-9(5-6-15)8-14-10(2)12-7-11(16)3-4-13(12)17/h3-4,7,9-10,14-17H,5-6,8H2,1-2H3
InChIKeyJVIXZKREXQDJPQ-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(dimethylamino)propylamino]ethyl]benzene-1,4-diol
CID 54913339
2-[1-[(4-hydroxy-2,2-dimethylbutyl)amino]ethyl]benzene-1,4-diol
CID 106143682
4-[1-(2,4-difluorophenyl)ethylamino]-3-methylbutan-1-ol
CID 66092240
2-[1-[(2-hydroxy-2-methylpropyl)amino]ethyl]benzene-1,4-diol
CID 65102724
2-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzene-1,4-diol
CID 55097894
4-[1-(2-methoxyphenyl)ethylamino]-3-methylbutan-1-ol
CID 66092261
2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol
CID 43202515
N-tert-butyl-2-[1-(2,5-dihydroxyphenyl)ethylamino]acetamide
CID 115356029
4-[1-(3,5-dimethylphenyl)ethylamino]-3-methylbutan-1-ol
CID 81343196
4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912
2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol
CID 106426559

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol (CID 66090624) is 2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol is CC(CCO)CNC(C)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol?
The InChIKey is JVIXZKREXQDJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(5-6-15)8-14-10(2)12-7-11(16)3-4-13(12)17/h3-4,7,9-10,14-17H,5-6,8H2,1-2H3.
What are the key properties of 2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol?
2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol has a molecular weight of 239.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-hydroxy-2-methylbutyl)amino]ethyl]benzene-1,4-diol is sourced from PubChem (CID 66090624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).