2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride

C48H92ClNO4 — CID 23466090

IUPAC2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride
SMILESCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCC)OCc1cccc(C(O)CNC(C)(C)C)c1.Cl
InChIInChI=1S/C48H91NO4.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-51-42-46(53-41-44-35-34-36-45(39-44)47(50)40-49-48(3,4)5)43-52-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h34-36,39,46-47,49-50H,6-33,37-38,40-43H2,1-5H3;1H
InChIKeyHDAUOIRHVZZMMW-UHFFFAOYSA-N
MW782.72 g/mol
LogP14.41
Rot. Bonds40

About 2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride

2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride (PubChem CID 23466090) has the molecular formula C48H92ClNO4 and a molecular weight of 782.72 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride
PubChem CID23466090
Molecular FormulaC48H92ClNO4
Molecular Weight782.72 g/mol
Exact Mass781.67
IUPAC Name2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride
SMILESCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCC)OCc1cccc(C(O)CNC(C)(C)C)c1.Cl
InChIInChI=1S/C48H91NO4.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-51-42-46(53-41-44-35-34-36-45(39-44)47(50)40-49-48(3,4)5)43-52-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h34-36,39,46-47,49-50H,6-33,37-38,40-43H2,1-5H3;1H
InChIKeyHDAUOIRHVZZMMW-UHFFFAOYSA-N
XLogP14.41
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.72
LogP ≤ 514.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(hexoxymethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 63492481
1-(tert-butylamino)-3-hexadecoxypropan-2-ol
CID 3067046
1-(3-methylphenyl)-2-octoxyethanol
CID 55193418
2-[(3-bromophenyl)methoxy]-N-tert-butylpentan-1-amine
CID 83047496
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride
CID 70554518
2-(tert-butylamino)-1-(3-ethoxyphenyl)ethanol
CID 62772976
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
N-[2-(3-fluorophenyl)-2-hexoxyethyl]-2-methylpropan-2-amine
CID 63475905
tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane
CID 163751695
(1R)-2-(tert-butylamino)-1-(3-fluorophenyl)ethanol
CID 67354588
3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde
CID 23466148
[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
CID 18612293

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride?
The IUPAC name of 2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride (CID 23466090) is 2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride.
What is the SMILES notation for 2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride?
The canonical SMILES for 2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride is CCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCC)OCc1cccc(C(O)CNC(C)(C)C)c1.Cl.
What is the InChIKey of 2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride?
The InChIKey is HDAUOIRHVZZMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91NO4.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-51-42-46(53-41-44-35-34-36-45(39-44)47(50)40-49-48(3,4)5)43-52-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h34-36,39,46-47,49-50H,6-33,37-38,40-43H2,1-5H3;1H.
What are the key properties of 2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride?
2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride has a molecular weight of 782.72 g/mol, XLogP of 14.41, 40 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 23466090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).