4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal

C14H23NO8 — CID 174940441

IUPAC4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal
SMILESNCCc1ccc(O)c(O)c1.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H11NO2.C6H12O6/c9-4-3-6-1-2-7(10)8(11)5-6;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,5,10-11H,3-4,9H2;1,3-6,8-12H,2H2
InChIKeyIALIPNMEGOVNCP-UHFFFAOYSA-N
MW333.34 g/mol
LogP-2.78
Rot. Bonds7

About 4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal

4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 174940441) has the molecular formula C14H23NO8 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal
PubChem CID174940441
Molecular FormulaC14H23NO8
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal
SMILESNCCc1ccc(O)c(O)c1.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H11NO2.C6H12O6/c9-4-3-6-1-2-7(10)8(11)5-6;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,5,10-11H,3-4,9H2;1,3-6,8-12H,2H2
InChIKeyIALIPNMEGOVNCP-UHFFFAOYSA-N
XLogP-2.78
TPSA184.70 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.34
LogP ≤ 5-2.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol
CID 20576824
strontium;4-(2-aminoethyl)benzene-1,2-diol;hydride
CID 174942711
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid
CID 175950976

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal (CID 174940441) is 4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal is NCCc1ccc(O)c(O)c1.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is IALIPNMEGOVNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C6H12O6/c9-4-3-6-1-2-7(10)8(11)5-6;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,5,10-11H,3-4,9H2;1,3-6,8-12H,2H2.
What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal?
4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 333.34 g/mol, XLogP of -2.78, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 174940441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).