[3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid

C9H13BN2O3 — CID 74890396

IUPAC[3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid
SMILESCN(C)C(=O)c1cc(N)cc(B(O)O)c1
InChIInChI=1S/C9H13BN2O3/c1-12(2)9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,11H2,1-2H3
InChIKeyGCGGMSZPDVIZSM-UHFFFAOYSA-N
MW208.03 g/mol
LogP-1.35
Rot. Bonds2

About [3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid

[3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid (PubChem CID 74890396) has the molecular formula C9H13BN2O3 and a molecular weight of 208.03 g/mol. Its IUPAC name is [3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid
PubChem CID74890396
Molecular FormulaC9H13BN2O3
Molecular Weight208.03 g/mol
Exact Mass208.10
IUPAC Name[3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid
SMILESCN(C)C(=O)c1cc(N)cc(B(O)O)c1
InChIInChI=1S/C9H13BN2O3/c1-12(2)9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,11H2,1-2H3
InChIKeyGCGGMSZPDVIZSM-UHFFFAOYSA-N
XLogP-1.35
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.03
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid
CID 44717543
[3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid
CID 57487814
3-amino-N,N-dimethyl-5-phenylbenzamide
CID 138985388
3,5-diamino-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61094798
3,5-diamino-N-methyl-N-propan-2-ylbenzamide
CID 61089982
[3-amino-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
CID 143045579
5-amino-3-N,3-N-dimethyl-1-N-pentylbenzene-1,3-dicarboxamide
CID 171662867
3,5-dihydroxy-N,N-dimethylbenzamide
CID 103893165
5-(dimethylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 70359048
CID 157167045
CID 157167045
3,5-diamino-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63694073
[4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen
CID 160940666

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid (CID 74890396) is [3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid is CN(C)C(=O)c1cc(N)cc(B(O)O)c1.
What is the InChIKey of [3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid?
The InChIKey is GCGGMSZPDVIZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN2O3/c1-12(2)9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,11H2,1-2H3.
What are the key properties of [3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid?
[3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid has a molecular weight of 208.03 g/mol, XLogP of -1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 74890396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).