[4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid

C12H17BN2O4 — CID 142717959

IUPAC[4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid
SMILESCC(C)OCCNc1cc(OB(O)O)ccc1C#N
InChIInChI=1S/C12H17BN2O4/c1-9(2)18-6-5-15-12-7-11(19-13(16)17)4-3-10(12)8-14/h3-4,7,9,15-17H,5-6H2,1-2H3
InChIKeyUEBWHXYXTCTHEZ-UHFFFAOYSA-N
MW264.09 g/mol
LogP0.74
Rot. Bonds7

About [4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid

[4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid (PubChem CID 142717959) has the molecular formula C12H17BN2O4 and a molecular weight of 264.09 g/mol. Its IUPAC name is [4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid
PubChem CID142717959
Molecular FormulaC12H17BN2O4
Molecular Weight264.09 g/mol
Exact Mass264.13
IUPAC Name[4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid
SMILESCC(C)OCCNc1cc(OB(O)O)ccc1C#N
InChIInChI=1S/C12H17BN2O4/c1-9(2)18-6-5-15-12-7-11(19-13(16)17)4-3-10(12)8-14/h3-4,7,9,15-17H,5-6H2,1-2H3
InChIKeyUEBWHXYXTCTHEZ-UHFFFAOYSA-N
XLogP0.74
TPSA94.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid
CID 142717957
(3-cyano-4-propan-2-yloxyphenoxy)boronic acid
CID 142790559
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
CID 104761629
2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
CID 104594310
[4-cyano-3-(cycloheptylamino)phenoxy]boronic acid
CID 142717954
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567
3-(4-propan-2-yloxybutylamino)pyridine-4-carbonitrile
CID 113381771
(3-chloro-4-cyanophenoxy)boronic acid
CID 142717961
3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
CID 107107221
2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672

Frequently Asked Questions

What is the IUPAC name of [4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid?
The IUPAC name of [4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid (CID 142717959) is [4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid.
What is the SMILES notation for [4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid?
The canonical SMILES for [4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid is CC(C)OCCNc1cc(OB(O)O)ccc1C#N.
What is the InChIKey of [4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid?
The InChIKey is UEBWHXYXTCTHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2O4/c1-9(2)18-6-5-15-12-7-11(19-13(16)17)4-3-10(12)8-14/h3-4,7,9,15-17H,5-6H2,1-2H3.
What are the key properties of [4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid?
[4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid has a molecular weight of 264.09 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid is sourced from PubChem (CID 142717959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).