5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol

C24H30N2O2 — CID 70042098

IUPAC5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol
SMILESOc1ccc2c(NCCCCCCNCCc3ccccc3)cccc2c1O
InChIInChI=1S/C24H30N2O2/c27-23-14-13-20-21(24(23)28)11-8-12-22(20)26-17-7-2-1-6-16-25-18-15-19-9-4-3-5-10-19/h3-5,8-14,25-28H,1-2,6-7,15-18H2
InChIKeyXWAXKSULLRYJEB-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.06
Rot. Bonds11

About 5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol

5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol (PubChem CID 70042098) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol.

Molecular Properties

Compound Name5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol
PubChem CID70042098
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol
SMILESOc1ccc2c(NCCCCCCNCCc3ccccc3)cccc2c1O
InChIInChI=1S/C24H30N2O2/c27-23-14-13-20-21(24(23)28)11-8-12-22(20)26-17-7-2-1-6-16-25-18-15-19-9-4-3-5-10-19/h3-5,8-14,25-28H,1-2,6-7,15-18H2
InChIKeyXWAXKSULLRYJEB-UHFFFAOYSA-N
XLogP5.06
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

5-[6-(2-phenylethylamino)hexylamino]naphthalene-2,3-diol;dihydrobromide
CID 67929141
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]-3-phenylsulfanylbenzene-1,2-diol
CID 19838082
2-[6-(2-phenylethylamino)hexylamino]ethanol
CID 22104030
3-(4-hydroxyphenyl)-4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol
CID 19838282
5-(dodecylamino)naphthalen-1-ol
CID 11438841
N-(2-phenylethyl)undecan-1-amine
CID 141108004
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
6-(octylamino)-5-pentylnaphthalene-1,2-diol
CID 21033232
5-(3-chloropropylamino)naphthalen-1-ol
CID 70579278
5-(4-phenylbutylamino)pentan-1-ol
CID 107317257

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol?
The IUPAC name of 5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol (CID 70042098) is 5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol.
What is the SMILES notation for 5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol?
The canonical SMILES for 5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol is Oc1ccc2c(NCCCCCCNCCc3ccccc3)cccc2c1O.
What is the InChIKey of 5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol?
The InChIKey is XWAXKSULLRYJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c27-23-14-13-20-21(24(23)28)11-8-12-22(20)26-17-7-2-1-6-16-25-18-15-19-9-4-3-5-10-19/h3-5,8-14,25-28H,1-2,6-7,15-18H2.
What are the key properties of 5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol?
5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol has a molecular weight of 378.52 g/mol, XLogP of 5.06, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-phenylethylamino)hexylamino]naphthalene-1,2-diol is sourced from PubChem (CID 70042098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).