6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol

C24H34N2O4 — CID 70044263

IUPAC6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol
SMILESOc1ccc(CCNCCCCCCNC2CCc3cc(O)c(O)cc3C2)cc1O
InChIInChI=1S/C24H34N2O4/c27-21-8-5-17(13-22(21)28)9-12-25-10-3-1-2-4-11-26-20-7-6-18-15-23(29)24(30)16-19(18)14-20/h5,8,13,15-16,20,25-30H,1-4,6-7,9-12,14H2
InChIKeyKLFFUYRCMNSYBY-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.35
Rot. Bonds11

About 6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol

6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol (PubChem CID 70044263) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol.

Molecular Properties

Compound Name6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol
PubChem CID70044263
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol
SMILESOc1ccc(CCNCCCCCCNC2CCc3cc(O)c(O)cc3C2)cc1O
InChIInChI=1S/C24H34N2O4/c27-21-8-5-17(13-22(21)28)9-12-25-10-3-1-2-4-11-26-20-7-6-18-15-23(29)24(30)16-19(18)14-20/h5,8,13,15-16,20,25-30H,1-4,6-7,9-12,14H2
InChIKeyKLFFUYRCMNSYBY-UHFFFAOYSA-N
XLogP3.35
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 53.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

Analyze 6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol with MolForge

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Related Compounds

(6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol
CID 155598202
6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride
CID 19384718
6-(nonylamino)-5,6,7,8-tetrahydronaphthalen-2-ol;hydrobromide
CID 23636110
4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol
CID 23211625
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol
CID 19860198
6-(nonylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 23635117
6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22906017
N-decyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 60669476
N-[4-(2,3-dihydro-1H-inden-5-yl)butyl]cyclopentanamine
CID 98016854
6-bromo-N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63625332
[5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride
CID 21435492

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol?
The IUPAC name of 6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol (CID 70044263) is 6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol.
What is the SMILES notation for 6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol?
The canonical SMILES for 6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol is Oc1ccc(CCNCCCCCCNC2CCc3cc(O)c(O)cc3C2)cc1O.
What is the InChIKey of 6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol?
The InChIKey is KLFFUYRCMNSYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c27-21-8-5-17(13-22(21)28)9-12-25-10-3-1-2-4-11-26-20-7-6-18-15-23(29)24(30)16-19(18)14-20/h5,8,13,15-16,20,25-30H,1-4,6-7,9-12,14H2.
What are the key properties of 6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol?
6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol has a molecular weight of 414.55 g/mol, XLogP of 3.35, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol is sourced from PubChem (CID 70044263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).