1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid

C16H30BNO5 — CID 22295643

IUPAC1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid
SMILESCB(O)O.COCCc1ccc(OCC(O)CNC(C)C)cc1
InChIInChI=1S/C15H25NO3.CH5BO2/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;1-2(3)4/h4-7,12,14,16-17H,8-11H2,1-3H3;3-4H,1H3
InChIKeyFIAYCIQMORHDKY-UHFFFAOYSA-N
MW327.23 g/mol
LogP0.70
Rot. Bonds9

About 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid

1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid (PubChem CID 22295643) has the molecular formula C16H30BNO5 and a molecular weight of 327.23 g/mol. Its IUPAC name is 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid.

Molecular Properties

Compound Name1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid
PubChem CID22295643
Molecular FormulaC16H30BNO5
Molecular Weight327.23 g/mol
Exact Mass327.22
IUPAC Name1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid
SMILESCB(O)O.COCCc1ccc(OCC(O)CNC(C)C)cc1
InChIInChI=1S/C15H25NO3.CH5BO2/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;1-2(3)4/h4-7,12,14,16-17H,8-11H2,1-3H3;3-4H,1H3
InChIKeyFIAYCIQMORHDKY-UHFFFAOYSA-N
XLogP0.70
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
2,3-dihydroxybutanedioic acid;bis((2R)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
CID 90661400
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
(2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol
CID 25186198
2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine
CID 161341439
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
1-(propan-2-ylamino)-3-[4-[2-(2-propan-2-yloxyethoxy)ethyl]phenoxy]propan-2-ol
CID 4713278
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid?
The IUPAC name of 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid (CID 22295643) is 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid.
What is the SMILES notation for 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid?
The canonical SMILES for 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid is CB(O)O.COCCc1ccc(OCC(O)CNC(C)C)cc1.
What is the InChIKey of 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid?
The InChIKey is FIAYCIQMORHDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3.CH5BO2/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;1-2(3)4/h4-7,12,14,16-17H,8-11H2,1-3H3;3-4H,1H3.
What are the key properties of 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid?
1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid has a molecular weight of 327.23 g/mol, XLogP of 0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid is sourced from PubChem (CID 22295643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).