2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol

C20H26N2O4 — CID 90667761

IUPAC2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CN[C@@H]2CCCC[C@H]2NCc2cc(O)ccc2O)c1
InChIInChI=1S/C20H26N2O4/c23-15-5-7-19(25)13(9-15)11-21-17-3-1-2-4-18(17)22-12-14-10-16(24)6-8-20(14)26/h5-10,17-18,21-26H,1-4,11-12H2/t17-,18-/m1/s1
InChIKeyGYRAJSKOSMCJNO-QZTJIDSGSA-N
MW358.44 g/mol
LogP2.70
Rot. Bonds6

About 2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol

2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol (PubChem CID 90667761) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol
PubChem CID90667761
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CN[C@@H]2CCCC[C@H]2NCc2cc(O)ccc2O)c1
InChIInChI=1S/C20H26N2O4/c23-15-5-7-19(25)13(9-15)11-21-17-3-1-2-4-18(17)22-12-14-10-16(24)6-8-20(14)26/h5-10,17-18,21-26H,1-4,11-12H2/t17-,18-/m1/s1
InChIKeyGYRAJSKOSMCJNO-QZTJIDSGSA-N
XLogP2.70
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol?
The IUPAC name of 2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol (CID 90667761) is 2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol is Oc1ccc(O)c(CN[C@@H]2CCCC[C@H]2NCc2cc(O)ccc2O)c1.
What is the InChIKey of 2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol?
The InChIKey is GYRAJSKOSMCJNO-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H26N2O4/c23-15-5-7-19(25)13(9-15)11-21-17-3-1-2-4-18(17)22-12-14-10-16(24)6-8-20(14)26/h5-10,17-18,21-26H,1-4,11-12H2/t17-,18-/m1/s1.
What are the key properties of 2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol?
2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol has a molecular weight of 358.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R,2R)-2-[(2,5-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,4-diol is sourced from PubChem (CID 90667761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).