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

C22H30N2O5 — CID 58348923

IUPAC4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNCC2CCCC(CN[C@H](O)c3ccc(O)c(O)c3)C2)cc1O
InChIInChI=1S/C22H30N2O5/c25-18-6-4-16(9-20(18)27)12-23-11-14-2-1-3-15(8-14)13-24-22(29)17-5-7-19(26)21(28)10-17/h4-7,9-10,14-15,22-29H,1-3,8,11-13H2/t14?,15?,22-/m1/s1
InChIKeyHGVROKITFZSCRC-BYHBIXDJSA-N
MW402.49 g/mol
LogP2.69
Rot. Bonds8

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

4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol (PubChem CID 58348923) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol
PubChem CID58348923
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNCC2CCCC(CN[C@H](O)c3ccc(O)c(O)c3)C2)cc1O
InChIInChI=1S/C22H30N2O5/c25-18-6-4-16(9-20(18)27)12-23-11-14-2-1-3-15(8-14)13-24-22(29)17-5-7-19(26)21(28)10-17/h4-7,9-10,14-15,22-29H,1-3,8,11-13H2/t14?,15?,22-/m1/s1
InChIKeyHGVROKITFZSCRC-BYHBIXDJSA-N
XLogP2.69
TPSA125.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 52.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol (CID 58348923) is 4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol is Oc1ccc(CNCC2CCCC(CN[C@H](O)c3ccc(O)c(O)c3)C2)cc1O.
What is the InChIKey of 4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol?
The InChIKey is HGVROKITFZSCRC-BYHBIXDJSA-N. The full InChI is InChI=1S/C22H30N2O5/c25-18-6-4-16(9-20(18)27)12-23-11-14-2-1-3-15(8-14)13-24-22(29)17-5-7-19(26)21(28)10-17/h4-7,9-10,14-15,22-29H,1-3,8,11-13H2/t14?,15?,22-/m1/s1.
What are the key properties of 4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol?
4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol has a molecular weight of 402.49 g/mol, XLogP of 2.69, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[[[(R)-(3,4-dihydroxyphenyl)-hydroxymethyl]amino]methyl]cyclohexyl]methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 58348923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).