7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol

C15H25NO8 — CID 20576824

IUPAC7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)C(O)CNCCc1ccc(O)c(O)c1
InChIInChI=1S/C15H25NO8/c17-7-12(21)14(23)15(24)13(22)11(20)6-16-4-3-8-1-2-9(18)10(19)5-8/h1-2,5,11-24H,3-4,6-7H2
InChIKeyNEEFZBMWQHPZMT-UHFFFAOYSA-N
MW347.36 g/mol
LogP-2.97
Rot. Bonds10

About 7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol

7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol (PubChem CID 20576824) has the molecular formula C15H25NO8 and a molecular weight of 347.36 g/mol. Its IUPAC name is 7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol
PubChem CID20576824
Molecular FormulaC15H25NO8
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)C(O)CNCCc1ccc(O)c(O)c1
InChIInChI=1S/C15H25NO8/c17-7-12(21)14(23)15(24)13(22)11(20)6-16-4-3-8-1-2-9(18)10(19)5-8/h1-2,5,11-24H,3-4,6-7H2
InChIKeyNEEFZBMWQHPZMT-UHFFFAOYSA-N
XLogP-2.97
TPSA173.87 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.36
LogP ≤ 5-2.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol
CID 70596996
4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal
CID 174940441
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
CID 118232754
4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 6366773
4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol
CID 23326154
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 146627663
4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate
CID 142760591
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
5-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 162972119
7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol
CID 146519465
(2R,3R,4R,5S)-6-(pyridin-4-ylmethylamino)hexane-1,2,3,4,5-pentol
CID 22797318

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol?
The IUPAC name of 7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol (CID 20576824) is 7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol?
The canonical SMILES for 7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol is OCC(O)C(O)C(O)C(O)C(O)CNCCc1ccc(O)c(O)c1.
What is the InChIKey of 7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol?
The InChIKey is NEEFZBMWQHPZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO8/c17-7-12(21)14(23)15(24)13(22)11(20)6-16-4-3-8-1-2-9(18)10(19)5-8/h1-2,5,11-24H,3-4,6-7H2.
What are the key properties of 7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol?
7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol has a molecular weight of 347.36 g/mol, XLogP of -2.97, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dihydroxyphenyl)ethylamino]heptane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 20576824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).