6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C14H19NO6 — CID 13364640

IUPAC6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC(NCc2ccc(O)c(O)c2)C(O)C(O)C1O
InChIInChI=1S/C14H19NO6/c16-6-8-4-9(13(20)14(21)12(8)19)15-5-7-1-2-10(17)11(18)3-7/h1-4,9,12-21H,5-6H2
InChIKeyXIZSZRAEEGPNKJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP-1.43
Rot. Bonds4

About 6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 13364640) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID13364640
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC(NCc2ccc(O)c(O)c2)C(O)C(O)C1O
InChIInChI=1S/C14H19NO6/c16-6-8-4-9(13(20)14(21)12(8)19)15-5-7-1-2-10(17)11(18)3-7/h1-4,9,12-21H,5-6H2
InChIKeyXIZSZRAEEGPNKJ-UHFFFAOYSA-N
XLogP-1.43
TPSA133.41 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.43
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 13075986
4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol
CID 13076028
(2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol
CID 13076039
4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol
CID 24750954
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
(6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol
CID 155598202
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-[(2-adamantylamino)methyl]benzene-1,2-diol
CID 43224561
ethane;4-(methylaminomethyl)benzene-1,2-diol
CID 142030506
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
CID 43135200
4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzene-1,2-diol
CID 28674803

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of 6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 13364640) is 6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for 6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for 6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is OCC1=CC(NCc2ccc(O)c(O)c2)C(O)C(O)C1O.
What is the InChIKey of 6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is XIZSZRAEEGPNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c16-6-8-4-9(13(20)14(21)12(8)19)15-5-7-1-2-10(17)11(18)3-7/h1-4,9,12-21H,5-6H2.
What are the key properties of 6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 297.31 g/mol, XLogP of -1.43, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 13364640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).