4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol

C17H21NO3 — CID 23326154

IUPAC4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol
SMILESOc1ccc(CCNCCC(O)c2ccccc2)cc1O
InChIInChI=1S/C17H21NO3/c19-15(14-4-2-1-3-5-14)9-11-18-10-8-13-6-7-16(20)17(21)12-13/h1-7,12,15,18-21H,8-11H2
InChIKeyKOWCYJZHFFAJNN-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.35
Rot. Bonds7

About 4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol

4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol (PubChem CID 23326154) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol
PubChem CID23326154
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol
SMILESOc1ccc(CCNCCC(O)c2ccccc2)cc1O
InChIInChI=1S/C17H21NO3/c19-15(14-4-2-1-3-5-14)9-11-18-10-8-13-6-7-16(20)17(21)12-13/h1-7,12,15,18-21H,8-11H2
InChIKeyKOWCYJZHFFAJNN-UHFFFAOYSA-N
XLogP2.35
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-phenyl-3-(2-phenylethylamino)propan-1-ol
CID 94271411
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol
CID 57005923
4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol
CID 70596996
4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol
CID 19860198
4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol
CID 57182944
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 4043890
4-(3-hydroxy-3-phenylpropyl)phenol
CID 54456955
(1R)-3-naphthalen-2-yl-1-phenylpropan-1-ol
CID 171482397
4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 6366773
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol
CID 20576824

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol (CID 23326154) is 4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol is Oc1ccc(CCNCCC(O)c2ccccc2)cc1O.
What is the InChIKey of 4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol?
The InChIKey is KOWCYJZHFFAJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-15(14-4-2-1-3-5-14)9-11-18-10-8-13-6-7-16(20)17(21)12-13/h1-7,12,15,18-21H,8-11H2.
What are the key properties of 4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol?
4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol has a molecular weight of 287.36 g/mol, XLogP of 2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 23326154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).