6-(octylamino)-5-pentylnaphthalene-1,2-diol

C23H35NO2 — CID 21033232

IUPAC6-(octylamino)-5-pentylnaphthalene-1,2-diol
SMILESCCCCCCCCNc1ccc2c(O)c(O)ccc2c1CCCCC
InChIInChI=1S/C23H35NO2/c1-3-5-7-8-9-11-17-24-21-15-13-20-18(14-16-22(25)23(20)26)19(21)12-10-6-4-2/h13-16,24-26H,3-12,17H2,1-2H3
InChIKeyGDXYTJULLWIESI-UHFFFAOYSA-N
MW357.54 g/mol
LogP6.76
Rot. Bonds12

About 6-(octylamino)-5-pentylnaphthalene-1,2-diol

6-(octylamino)-5-pentylnaphthalene-1,2-diol (PubChem CID 21033232) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is 6-(octylamino)-5-pentylnaphthalene-1,2-diol.

Molecular Properties

Compound Name6-(octylamino)-5-pentylnaphthalene-1,2-diol
PubChem CID21033232
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name6-(octylamino)-5-pentylnaphthalene-1,2-diol
SMILESCCCCCCCCNc1ccc2c(O)c(O)ccc2c1CCCCC
InChIInChI=1S/C23H35NO2/c1-3-5-7-8-9-11-17-24-21-15-13-20-18(14-16-22(25)23(20)26)19(21)12-10-6-4-2/h13-16,24-26H,3-12,17H2,1-2H3
InChIKeyGDXYTJULLWIESI-UHFFFAOYSA-N
XLogP6.76
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-hexyl-4-methylbenzene-1,2-diol
CID 174877498
2,3-dihexylbenzene-1,4-diol
CID 69329716
2-(hexadecylamino)phenol
CID 154256819
5-(dodecylamino)naphthalen-1-ol
CID 11438841
2,3-bis(octylamino)phenol
CID 67224440
2-methyl-3-octylbenzene-1,4-diol
CID 67742656
3,4,9,10-tetradodecylpicene
CID 58426518
3-ethyl-4-methyl-2-nonylphenol
CID 66865942
2-heptyl-4-methyl-3-propylphenol
CID 66865859
3-dodecylnaphthalene-1,2,4-triol
CID 14672775
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
5-ethyl-2-(pentylamino)phenol
CID 70255943

Frequently Asked Questions

What is the IUPAC name of 6-(octylamino)-5-pentylnaphthalene-1,2-diol?
The IUPAC name of 6-(octylamino)-5-pentylnaphthalene-1,2-diol (CID 21033232) is 6-(octylamino)-5-pentylnaphthalene-1,2-diol.
What is the SMILES notation for 6-(octylamino)-5-pentylnaphthalene-1,2-diol?
The canonical SMILES for 6-(octylamino)-5-pentylnaphthalene-1,2-diol is CCCCCCCCNc1ccc2c(O)c(O)ccc2c1CCCCC.
What is the InChIKey of 6-(octylamino)-5-pentylnaphthalene-1,2-diol?
The InChIKey is GDXYTJULLWIESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2/c1-3-5-7-8-9-11-17-24-21-15-13-20-18(14-16-22(25)23(20)26)19(21)12-10-6-4-2/h13-16,24-26H,3-12,17H2,1-2H3.
What are the key properties of 6-(octylamino)-5-pentylnaphthalene-1,2-diol?
6-(octylamino)-5-pentylnaphthalene-1,2-diol has a molecular weight of 357.54 g/mol, XLogP of 6.76, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(octylamino)-5-pentylnaphthalene-1,2-diol is sourced from PubChem (CID 21033232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).