2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol

C14H23NO2 — CID 107711717

IUPAC2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol
SMILESCCCN(C(C)C)C(C)c1c(O)cccc1O
InChIInChI=1S/C14H23NO2/c1-5-9-15(10(2)3)11(4)14-12(16)7-6-8-13(14)17/h6-8,10-11,16-17H,5,9H2,1-4H3
InChIKeyMCGIFESAKRTIFK-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.28
Rot. Bonds5

About 2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol

2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol (PubChem CID 107711717) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol
PubChem CID107711717
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol
SMILESCCCN(C(C)C)C(C)c1c(O)cccc1O
InChIInChI=1S/C14H23NO2/c1-5-9-15(10(2)3)11(4)14-12(16)7-6-8-13(14)17/h6-8,10-11,16-17H,5,9H2,1-4H3
InChIKeyMCGIFESAKRTIFK-UHFFFAOYSA-N
XLogP3.28
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol
CID 107711825
2-[1-[ethyl(propyl)amino]ethyl]benzene-1,3-diol
CID 107711720
2-[1-[butyl(methyl)amino]ethyl]benzene-1,3-diol
CID 107711667
2-[1-[2-methylpropyl(pentan-3-yl)amino]ethyl]benzene-1,3-diol
CID 107712006
2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol
CID 107711458
2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol
CID 107712009
2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol
CID 107711428
2,6-dihydroxy-N-propan-2-yl-N-propylbenzamide
CID 107689064
1-phenyl-2-[propan-2-yl(propyl)amino]propan-1-one
CID 43795382
2-[1-(2,6-dihydroxyphenyl)ethyl-methylamino]acetic acid
CID 107711518
2-[1-[2-methoxyethyl(2-methylpropyl)amino]ethyl]benzene-1,3-diol
CID 107711784
2-[[propan-2-yl(propyl)amino]methyl]phenol
CID 79038025

Frequently Asked Questions

What is the IUPAC name of 2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol (CID 107711717) is 2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol is CCCN(C(C)C)C(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol?
The InChIKey is MCGIFESAKRTIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-9-15(10(2)3)11(4)14-12(16)7-6-8-13(14)17/h6-8,10-11,16-17H,5,9H2,1-4H3.
What are the key properties of 2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol?
2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol has a molecular weight of 237.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[propan-2-yl(propyl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).