1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol

C26H39NO2 — CID 144984988

IUPAC1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
SMILESCCc1cccc(C(O)CNCCCCCCOCCCCc2ccccc2)c1
InChIInChI=1S/C26H39NO2/c1-2-23-16-12-17-25(21-23)26(28)22-27-18-9-3-4-10-19-29-20-11-8-15-24-13-6-5-7-14-24/h5-7,12-14,16-17,21,26-28H,2-4,8-11,15,18-20,22H2,1H3
InChIKeyNZPDXBHEMUMXIP-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.47
Rot. Bonds16

About 1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol

1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol (PubChem CID 144984988) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
PubChem CID144984988
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
SMILESCCc1cccc(C(O)CNCCCCCCOCCCCc2ccccc2)c1
InChIInChI=1S/C26H39NO2/c1-2-23-16-12-17-25(21-23)26(28)22-27-18-9-3-4-10-19-29-20-11-8-15-24-13-6-5-7-14-24/h5-7,12-14,16-17,21,26-28H,2-4,8-11,15,18-20,22H2,1H3
InChIKeyNZPDXBHEMUMXIP-UHFFFAOYSA-N
XLogP5.47
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(nitrosomethyl)phenol
CID 135255316
1-phenyl-2-[6-[2-(4-phenylmethoxyphenyl)ethoxy]hexylamino]ethanol
CID 67817207
2-[6-(3,3-diphenylpropoxy)hexylamino]-1-phenylethanol
CID 67818674
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
1-(3-bromo-1,2-oxazol-5-yl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
CID 15085641
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-methylnaphthalen-1-ol
CID 123745405
1-(3-fluorophenyl)-2-(3-phenylpropylamino)ethanol
CID 60906498
9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate
CID 23352551

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol?
The IUPAC name of 1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol (CID 144984988) is 1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol?
The canonical SMILES for 1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol is CCc1cccc(C(O)CNCCCCCCOCCCCc2ccccc2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol?
The InChIKey is NZPDXBHEMUMXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-2-23-16-12-17-25(21-23)26(28)22-27-18-9-3-4-10-19-29-20-11-8-15-24-13-6-5-7-14-24/h5-7,12-14,16-17,21,26-28H,2-4,8-11,15,18-20,22H2,1H3.
What are the key properties of 1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol?
1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol has a molecular weight of 397.60 g/mol, XLogP of 5.47, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol is sourced from PubChem (CID 144984988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).