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

C30H42N2O7 — CID 69278950

IUPAC5-[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
SMILESCC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1.CCC(NC(C)C)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H21NO4.C13H21NO3/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h2-5,7-9,11,17-22H,6,10H2,1H3;5-8,10,13-17H,4H2,1-3H3
InChIKeyPJCGNULKZPPDSQ-UHFFFAOYSA-N
MW542.67 g/mol
LogP3.97
Rot. Bonds11

About 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

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 (PubChem CID 69278950) has the molecular formula C30H42N2O7 and a molecular weight of 542.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID69278950
Molecular FormulaC30H42N2O7
Molecular Weight542.67 g/mol
Exact Mass542.30
IUPAC Name5-[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
SMILESCC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1.CCC(NC(C)C)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H21NO4.C13H21NO3/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h2-5,7-9,11,17-22H,6,10H2,1H3;5-8,10,13-17H,4H2,1-3H3
InChIKeyPJCGNULKZPPDSQ-UHFFFAOYSA-N
XLogP3.97
TPSA165.67 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 53.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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

5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
CID 90002784
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67929030
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67859728
5-[2-[1-(4-aminophenyl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,3-diol
CID 67537362
4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
CID 165341747
[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl] carbamate
CID 67530908
5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid
CID 67537373
5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
CID 123133226
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenol
CID 70485756
4-[2-[1-(5,6-dihydronaphthalen-2-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 145300139
4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
CID 124561880
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1.CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 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?
The InChIKey is PJCGNULKZPPDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4.C13H21NO3/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h2-5,7-9,11,17-22H,6,10H2,1H3;5-8,10,13-17H,4H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 542.67 g/mol, XLogP of 3.97, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69278950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).