4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol

C36H46N2O7 — CID 77253546

IUPAC4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol
SMILESCC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.COc1ccc(CCNCC(O)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C18H23NO4.C18H23NO3/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14;1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h3-8,11,16,19-21H,9-10,12H2,1-2H3;4-9,12-13,19-22H,2-3,10-11H2,1H3
InChIKeyGYTVWXNLTOLPRA-UHFFFAOYSA-N
MW618.77 g/mol
LogP5.23
Rot. Bonds15

About 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol

4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol (PubChem CID 77253546) has the molecular formula C36H46N2O7 and a molecular weight of 618.77 g/mol. Its IUPAC name is 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol
PubChem CID77253546
Molecular FormulaC36H46N2O7
Molecular Weight618.77 g/mol
Exact Mass618.33
IUPAC Name4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol
SMILESCC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.COc1ccc(CCNCC(O)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C18H23NO4.C18H23NO3/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14;1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h3-8,11,16,19-21H,9-10,12H2,1-2H3;4-9,12-13,19-22H,2-3,10-11H2,1H3
InChIKeyGYTVWXNLTOLPRA-UHFFFAOYSA-N
XLogP5.23
TPSA143.67 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 55.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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

hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride
CID 54759025
5-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 162972119
4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
CID 127046951
2-methoxy-4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
CID 10806259
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815
4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 53379898
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrobromide
CID 173443354
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 14010333
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 25489004
4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]butyl]phenol
CID 119165275
4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59119423
1-(3-chlorophenyl)-2-[4-(3,4-dimethoxyphenyl)butan-2-ylamino]ethanol
CID 18996354

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol (CID 77253546) is 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol is CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.COc1ccc(CCNCC(O)c2ccc(O)cc2)cc1OC.
What is the InChIKey of 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol?
The InChIKey is GYTVWXNLTOLPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4.C18H23NO3/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14;1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h3-8,11,16,19-21H,9-10,12H2,1-2H3;4-9,12-13,19-22H,2-3,10-11H2,1H3.
What are the key properties of 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol?
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol has a molecular weight of 618.77 g/mol, XLogP of 5.23, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 77253546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).