[4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate

C18H29NO3 — CID 138558245

IUPAC[4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate
SMILESCCCCCCCCNCC(O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C18H29NO3/c1-3-4-5-6-7-8-13-19-14-18(21)16-9-11-17(12-10-16)22-15(2)20/h9-12,18-19,21H,3-8,13-14H2,1-2H3
InChIKeyFFDGWXLOAXHNAR-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.60
Rot. Bonds11

About [4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate

[4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate (PubChem CID 138558245) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is [4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate
PubChem CID138558245
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name[4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate
SMILESCCCCCCCCNCC(O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C18H29NO3/c1-3-4-5-6-7-8-13-19-14-18(21)16-9-11-17(12-10-16)22-15(2)20/h9-12,18-19,21H,3-8,13-14H2,1-2H3
InChIKeyFFDGWXLOAXHNAR-UHFFFAOYSA-N
XLogP3.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-5-[2-[6-[[2-(3,5-diacetyloxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]phenyl] acetate;dihydrochloride
CID 21438077
2-(pentylamino)-1-(4-propoxyphenyl)ethanol
CID 82314080
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
CID 95004375
[5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate
CID 138473175
1-[4-(2-methylpropyl)phenyl]-2-(pentylamino)ethanol
CID 60896684
4-[(1R)-2-(butylamino)-1-hydroxyethyl]phenol
CID 2057150
[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid
CID 158179377
[4-(pentylcarbamoyl)phenyl] acetate
CID 3357255
N-[2-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]amino]ethyl]acetamide
CID 82313978
2-(3-methoxypropylamino)-1-(4-propoxyphenyl)ethanol
CID 82314072
[4-(3-methylidenenonan-2-yl)phenyl] acetate
CID 50905546

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate?
The IUPAC name of [4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate (CID 138558245) is [4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate.
What is the SMILES notation for [4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate?
The canonical SMILES for [4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate is CCCCCCCCNCC(O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate?
The InChIKey is FFDGWXLOAXHNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-3-4-5-6-7-8-13-19-14-18(21)16-9-11-17(12-10-16)22-15(2)20/h9-12,18-19,21H,3-8,13-14H2,1-2H3.
What are the key properties of [4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate?
[4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate has a molecular weight of 307.43 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate is sourced from PubChem (CID 138558245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).