4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol

C21H25NO3 — CID 145300139

IUPAC4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
SMILESCC(Cc1ccc2c(c1)C=CCC2)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C21H25NO3/c1-14(10-15-6-7-16-4-2-3-5-17(16)11-15)22-13-21(25)18-8-9-19(23)20(24)12-18/h3,5-9,11-12,14,21-25H,2,4,10,13H2,1H3
InChIKeyKEZQAEWNKYFJCC-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.31
Rot. Bonds6

About 4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol

4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 145300139) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
PubChem CID145300139
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
SMILESCC(Cc1ccc2c(c1)C=CCC2)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C21H25NO3/c1-14(10-15-6-7-16-4-2-3-5-17(16)11-15)22-13-21(25)18-8-9-19(23)20(24)12-18/h3,5-9,11-12,14,21-25H,2,4,10,13H2,1H3
InChIKeyKEZQAEWNKYFJCC-UHFFFAOYSA-N
XLogP3.31
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]phenol
CID 145300151
1-(5,6-dihydronaphthalen-2-yl)ethanol
CID 131969381
4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
CID 165341747
4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol
CID 129056721
4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
CID 124561880
4-[1-hydroxy-2-(5-methoxypentan-2-ylamino)ethyl]benzene-1,2-diol
CID 19069885
4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 11546839
5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol
CID 69278950
2-(butan-2-ylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol;hydrochloride
CID 3029491
[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl] carbamate
CID 67530908
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate
CID 58959795
3-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanoic acid
CID 68977221

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol (CID 145300139) is 4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol is CC(Cc1ccc2c(c1)C=CCC2)NCC(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is KEZQAEWNKYFJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14(10-15-6-7-16-4-2-3-5-17(16)11-15)22-13-21(25)18-8-9-19(23)20(24)12-18/h3,5-9,11-12,14,21-25H,2,4,10,13H2,1H3.
What are the key properties of 4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol?
4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 339.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 145300139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).