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

C10H13BN2O3 — CID 142717957

IUPAC[4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid
SMILESCC(C)Nc1cc(OB(O)O)ccc1C#N
InChIInChI=1S/C10H13BN2O3/c1-7(2)13-10-5-9(16-11(14)15)4-3-8(10)6-12/h3-5,7,13-15H,1-2H3
InChIKeyJTDGCZUOPPKCAK-UHFFFAOYSA-N
MW220.04 g/mol
LogP0.73
Rot. Bonds4

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

[4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid (PubChem CID 142717957) has the molecular formula C10H13BN2O3 and a molecular weight of 220.04 g/mol. Its IUPAC name is [4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid
PubChem CID142717957
Molecular FormulaC10H13BN2O3
Molecular Weight220.04 g/mol
Exact Mass220.10
IUPAC Name[4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid
SMILESCC(C)Nc1cc(OB(O)O)ccc1C#N
InChIInChI=1S/C10H13BN2O3/c1-7(2)13-10-5-9(16-11(14)15)4-3-8(10)6-12/h3-5,7,13-15H,1-2H3
InChIKeyJTDGCZUOPPKCAK-UHFFFAOYSA-N
XLogP0.73
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.04
LogP ≤ 50.73
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

[4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid
CID 142717959
[4-cyano-3-(cycloheptylamino)phenoxy]boronic acid
CID 142717954
(3-cyano-4-propan-2-yloxyphenoxy)boronic acid
CID 142790559
(3-chloro-4-cyanophenoxy)boronic acid
CID 142717961
2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile
CID 106158985
2-(1-aminopropan-2-ylamino)-4-methoxybenzonitrile
CID 81304985
2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile
CID 81300170
methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate
CID 114002510
4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 107797548
1-cyano-N-(2-cyano-5-methoxyphenyl)methanethioamide
CID 86278747
2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634

Frequently Asked Questions

What is the IUPAC name of [4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid?
The IUPAC name of [4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid (CID 142717957) is [4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid.
What is the SMILES notation for [4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid?
The canonical SMILES for [4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid is CC(C)Nc1cc(OB(O)O)ccc1C#N.
What is the InChIKey of [4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid?
The InChIKey is JTDGCZUOPPKCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BN2O3/c1-7(2)13-10-5-9(16-11(14)15)4-3-8(10)6-12/h3-5,7,13-15H,1-2H3.
What are the key properties of [4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid?
[4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid has a molecular weight of 220.04 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid is sourced from PubChem (CID 142717957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).