2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol

C13H21NO3 — CID 63650862

IUPAC2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol
SMILESCc1ccc([C@@H](C)N)c(OCCOCCO)c1
InChIInChI=1S/C13H21NO3/c1-10-3-4-12(11(2)14)13(9-10)17-8-7-16-6-5-15/h3-4,9,11,15H,5-8,14H2,1-2H3/t11-/m1/s1
InChIKeyFVTTUWDSIFZAEU-LLVKDONJSA-N
MW239.31 g/mol
LogP1.40
Rot. Bonds7

About 2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol

2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol (PubChem CID 63650862) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol
PubChem CID63650862
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol
SMILESCc1ccc([C@@H](C)N)c(OCCOCCO)c1
InChIInChI=1S/C13H21NO3/c1-10-3-4-12(11(2)14)13(9-10)17-8-7-16-6-5-15/h3-4,9,11,15H,5-8,14H2,1-2H3/t11-/m1/s1
InChIKeyFVTTUWDSIFZAEU-LLVKDONJSA-N
XLogP1.40
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(1-aminoethyl)-5-methylphenoxy]ethoxy]ethanol
CID 63639091
(1R)-1-[2-(2-ethoxyethoxy)-4-methylphenyl]ethanamine
CID 63639630
(1R)-1-(2-butoxy-4-methylphenyl)ethanamine
CID 63639629
(1R)-1-[2-(4-methoxybutoxy)-4-methylphenyl]ethanamine
CID 104647105
(1R)-1-[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 63639457
(1R)-1-[2-(3,3-dimethylbutoxy)-4-methylphenyl]ethanamine
CID 78946993
2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethanol
CID 61075702
(1S)-1-[2-[2-(2-methoxyethoxy)ethoxy]-4-methylphenyl]ethanol
CID 78962768
3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N,N-dimethylpropanamide
CID 55246301
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]acetamide
CID 78946963
1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol
CID 114249423
(1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine
CID 114271257

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol (CID 63650862) is 2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol is Cc1ccc([C@@H](C)N)c(OCCOCCO)c1.
What is the InChIKey of 2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol?
The InChIKey is FVTTUWDSIFZAEU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10-3-4-12(11(2)14)13(9-10)17-8-7-16-6-5-15/h3-4,9,11,15H,5-8,14H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol?
2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol has a molecular weight of 239.31 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol is sourced from PubChem (CID 63650862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).