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

C28H36N2O3 — CID 19838282

IUPAC3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol
SMILESOc1ccc(-c2c(CCNCCCCCCNCCc3ccccc3)ccc(O)c2O)cc1
InChIInChI=1S/C28H36N2O3/c31-25-13-10-23(11-14-25)27-24(12-15-26(32)28(27)33)17-21-30-19-7-2-1-6-18-29-20-16-22-8-4-3-5-9-22/h3-5,8-15,29-33H,1-2,6-7,16-21H2
InChIKeyAQYITVKNWSCDCQ-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.00
Rot. Bonds14

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

3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol (PubChem CID 19838282) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol
PubChem CID19838282
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol
SMILESOc1ccc(-c2c(CCNCCCCCCNCCc3ccccc3)ccc(O)c2O)cc1
InChIInChI=1S/C28H36N2O3/c31-25-13-10-23(11-14-25)27-24(12-15-26(32)28(27)33)17-21-30-19-7-2-1-6-18-29-20-16-22-8-4-3-5-9-22/h3-5,8-15,29-33H,1-2,6-7,16-21H2
InChIKeyAQYITVKNWSCDCQ-UHFFFAOYSA-N
XLogP5.00
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 55.00
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

4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol
CID 19838082
3-ethyl-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
CID 14346614
3-[2-(3-chlorophenyl)ethyl]-4-[2-[6-[2-(4-hydroxyphenyl)ethylamino]hexylamino]ethyl]benzene-1,2-diol
CID 23043939
2-[6-(2-phenylethylamino)hexylamino]ethanol
CID 22104030
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol
CID 70042098
N-(2-phenylethyl)undecan-1-amine
CID 141108004
N-[2-(4-methylphenyl)ethyl]-5-phenylpentan-1-amine
CID 18790228
4-[2-[6-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]hexylamino]ethyl]-3-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
CID 23043911
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
4-[2-(pentylamino)ethyl]phenol
CID 61236551

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol (CID 19838282) is 3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol is Oc1ccc(-c2c(CCNCCCCCCNCCc3ccccc3)ccc(O)c2O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol?
The InChIKey is AQYITVKNWSCDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c31-25-13-10-23(11-14-25)27-24(12-15-26(32)28(27)33)17-21-30-19-7-2-1-6-18-29-20-16-22-8-4-3-5-9-22/h3-5,8-15,29-33H,1-2,6-7,16-21H2.
What are the key properties of 3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol?
3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol has a molecular weight of 448.61 g/mol, XLogP of 5.00, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 19838282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).