4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol

C20H26N2O4 — CID 24750954

IUPAC4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNC2CCCC[C@H]2NCc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C20H26N2O4/c23-17-7-5-13(9-19(17)25)11-21-15-3-1-2-4-16(15)22-12-14-6-8-18(24)20(26)10-14/h5-10,15-16,21-26H,1-4,11-12H2/t15-,16?/m1/s1
InChIKeyVEMUWQYZTZVHIK-AAFJCEBUSA-N
MW358.44 g/mol
LogP2.70
Rot. Bonds6

About 4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol

4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol (PubChem CID 24750954) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol
PubChem CID24750954
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNC2CCCC[C@H]2NCc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C20H26N2O4/c23-17-7-5-13(9-19(17)25)11-21-15-3-1-2-4-16(15)22-12-14-6-8-18(24)20(26)10-14/h5-10,15-16,21-26H,1-4,11-12H2/t15-,16?/m1/s1
InChIKeyVEMUWQYZTZVHIK-AAFJCEBUSA-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol (CID 24750954) is 4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol is Oc1ccc(CNC2CCCC[C@H]2NCc2ccc(O)c(O)c2)cc1O.
What is the InChIKey of 4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol?
The InChIKey is VEMUWQYZTZVHIK-AAFJCEBUSA-N. The full InChI is InChI=1S/C20H26N2O4/c23-17-7-5-13(9-19(17)25)11-21-15-3-1-2-4-16(15)22-12-14-6-8-18(24)20(26)10-14/h5-10,15-16,21-26H,1-4,11-12H2/t15-,16?/m1/s1.
What are the key properties of 4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol?
4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-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 4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 24750954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).