[2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid

C9H14BNO4 — CID 142763022

IUPAC[2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid
SMILESCN(C)Cc1cc(O)ccc1OB(O)O
InChIInChI=1S/C9H14BNO4/c1-11(2)6-7-5-8(12)3-4-9(7)15-10(13)14/h3-5,12-14H,6H2,1-2H3
InChIKeyAPHCFKRVUCXXOY-UHFFFAOYSA-N
MW211.03 g/mol
LogP-0.20
Rot. Bonds4

About [2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid

[2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid (PubChem CID 142763022) has the molecular formula C9H14BNO4 and a molecular weight of 211.03 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid
PubChem CID142763022
Molecular FormulaC9H14BNO4
Molecular Weight211.03 g/mol
Exact Mass211.10
IUPAC Name[2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid
SMILESCN(C)Cc1cc(O)ccc1OB(O)O
InChIInChI=1S/C9H14BNO4/c1-11(2)6-7-5-8(12)3-4-9(7)15-10(13)14/h3-5,12-14H,6H2,1-2H3
InChIKeyAPHCFKRVUCXXOY-UHFFFAOYSA-N
XLogP-0.20
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.03
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(dimethylamino)methyl]phenoxy]boronic acid
CID 54036588
[2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid
CID 151842299
3-[(dimethylamino)methyl]-4-[2-(methylamino)ethoxy]phenol
CID 67610904
3-[(dimethylamino)methyl]-4-[2-(methylamino)ethoxy]phenol;dihydrochloride
CID 67610903
(2-tert-butyl-4-hydroxyphenoxy)boronic acid
CID 142796118
3-chloro-4-[(dimethylamino)methyl]phenol
CID 58911429
2-[(dimethylamino)methyl]-5-methoxyphenol
CID 18933640
4-methoxy-3-(3-methylbut-2-enyl)phenol
CID 101027686
2-[(dimethylamino)methyl]-4-methoxyphenol
CID 12561113
(2,3,4-triethylphenoxy)boronic acid
CID 68718555
(2,4-didecylphenoxy)boronic acid
CID 157267410
(E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one
CID 10013701

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid?
The IUPAC name of [2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid (CID 142763022) is [2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid.
What is the SMILES notation for [2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid?
The canonical SMILES for [2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid is CN(C)Cc1cc(O)ccc1OB(O)O.
What is the InChIKey of [2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid?
The InChIKey is APHCFKRVUCXXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO4/c1-11(2)6-7-5-8(12)3-4-9(7)15-10(13)14/h3-5,12-14H,6H2,1-2H3.
What are the key properties of [2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid?
[2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid has a molecular weight of 211.03 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-4-hydroxyphenoxy]boronic acid is sourced from PubChem (CID 142763022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).