3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol

C24H36N2O3 — CID 14346614

IUPAC3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
SMILESCCc1c(CCNCCCCCCNCCc2ccc(O)cc2)ccc(O)c1O
InChIInChI=1S/C24H36N2O3/c1-2-22-20(9-12-23(28)24(22)29)14-18-26-16-6-4-3-5-15-25-17-13-19-7-10-21(27)11-8-19/h7-12,25-29H,2-6,13-18H2,1H3
InChIKeyJZBSSUHQIMCCNO-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.89
Rot. Bonds14

About 3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol

3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol (PubChem CID 14346614) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
PubChem CID14346614
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
SMILESCCc1c(CCNCCCCCCNCCc2ccc(O)cc2)ccc(O)c1O
InChIInChI=1S/C24H36N2O3/c1-2-22-20(9-12-23(28)24(22)29)14-18-26-16-6-4-3-5-15-25-17-13-19-7-10-21(27)11-8-19/h7-12,25-29H,2-6,13-18H2,1H3
InChIKeyJZBSSUHQIMCCNO-UHFFFAOYSA-N
XLogP3.89
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

3-ethyl-4-[2-[5-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]pentylamino]ethyl]benzene-1,2-diol;hydrate;dihydrobromide
CID 19830361
3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
CID 23043939
3-ethyl-4-[2-[6-[2-(2-ethyl-3,4-dihydroxyphenyl)ethylamino]hex-3-ynylamino]ethyl]benzene-1,2-diol
CID 14346604
4-[2-(pentylamino)ethyl]phenol
CID 61236551
3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol
CID 19838282
4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
CID 23043911
4-[2-(4-methylsulfanylbutylamino)ethyl]phenol
CID 103087893
4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol
CID 19838082
4-[3-[3-(4-hydroxyphenyl)propylamino]propyl]phenol
CID 101010463
N-[2-(4-aminophenyl)ethyl]-N'-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 19830354
N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride
CID 14346571
4-[(nonadecylamino)methyl]phenol
CID 70039599

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol (CID 14346614) is 3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol is CCc1c(CCNCCCCCCNCCc2ccc(O)cc2)ccc(O)c1O.
What is the InChIKey of 3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol?
The InChIKey is JZBSSUHQIMCCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-2-22-20(9-12-23(28)24(22)29)14-18-26-16-6-4-3-5-15-25-17-13-19-7-10-21(27)11-8-19/h7-12,25-29H,2-6,13-18H2,1H3.
What are the key properties of 3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol?
3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol has a molecular weight of 400.56 g/mol, XLogP of 3.89, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 14346614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).