2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid

C12H22BNO4 — CID 121012623

IUPAC2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid
SMILESC[C@H](B(O)O)c1ccccc1.OCCNCCO
InChIInChI=1S/C8H11BO2.C4H11NO2/c1-7(9(10)11)8-5-3-2-4-6-8;6-3-1-5-2-4-7/h2-7,10-11H,1H3;5-7H,1-4H2/t7-;/m0./s1
InChIKeyFUGYADAVGFHPGI-FJXQXJEOSA-N
MW255.12 g/mol
LogP-0.64
Rot. Bonds6

About 2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid

2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid (PubChem CID 121012623) has the molecular formula C12H22BNO4 and a molecular weight of 255.12 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid
PubChem CID121012623
Molecular FormulaC12H22BNO4
Molecular Weight255.12 g/mol
Exact Mass255.16
IUPAC Name2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid
SMILESC[C@H](B(O)O)c1ccccc1.OCCNCCO
InChIInChI=1S/C8H11BO2.C4H11NO2/c1-7(9(10)11)8-5-3-2-4-6-8;6-3-1-5-2-4-7/h2-7,10-11H,1H3;5-7H,1-4H2/t7-;/m0./s1
InChIKeyFUGYADAVGFHPGI-FJXQXJEOSA-N
XLogP-0.64
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethylamino)ethanol;2-phenylpropanoic acid
CID 160914011
2-(2-hydroxyethylamino)ethanol;1,2-xylene
CID 174810256
2-[[(3R)-4-(2-methylphenyl)-3-phenylbutyl]amino]ethanol
CID 143010811
2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol
CID 143010727
2-[[(1R,2S)-1-methoxy-1-phenylpropan-2-yl]amino]ethanol
CID 7311097
2-(3-phenylpropylamino)ethanol
CID 19012091
2-(2-phenylnonylamino)ethanol
CID 142077190
(3R)-3-(3-phenylbutan-2-ylamino)butan-1-ol
CID 103871716
2-[3-(3-phenylbutylamino)propoxy]ethanol
CID 107095408
2-[[(3R)-4-(2-fluorophenyl)-3-phenylbutyl]amino]ethanol
CID 142864952
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-2-[2-(2-hydroxyethylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide
CID 73212363
2-(2-hydroxyethylamino)ethanol;2-phenylacetic acid
CID 86076042

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid?
The IUPAC name of 2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid (CID 121012623) is 2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid.
What is the SMILES notation for 2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid?
The canonical SMILES for 2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid is C[C@H](B(O)O)c1ccccc1.OCCNCCO.
What is the InChIKey of 2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid?
The InChIKey is FUGYADAVGFHPGI-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H11BO2.C4H11NO2/c1-7(9(10)11)8-5-3-2-4-6-8;6-3-1-5-2-4-7/h2-7,10-11H,1H3;5-7H,1-4H2/t7-;/m0./s1.
What are the key properties of 2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid?
2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid has a molecular weight of 255.12 g/mol, XLogP of -0.64, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid is sourced from PubChem (CID 121012623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).