[2-amino-5-(methylamino)phenyl]boronic acid

C7H11BN2O2 — CID 68786537

IUPAC[2-amino-5-(methylamino)phenyl]boronic acid
SMILESCNc1ccc(N)c(B(O)O)c1
InChIInChI=1S/C7H11BN2O2/c1-10-5-2-3-7(9)6(4-5)8(11)12/h2-4,10-12H,9H2,1H3
InChIKeyCSEIWEFPBYTXNH-UHFFFAOYSA-N
MW165.99 g/mol
LogP-1.01
Rot. Bonds2

About [2-amino-5-(methylamino)phenyl]boronic acid

[2-amino-5-(methylamino)phenyl]boronic acid (PubChem CID 68786537) has the molecular formula C7H11BN2O2 and a molecular weight of 165.99 g/mol. Its IUPAC name is [2-amino-5-(methylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[2-amino-5-(methylamino)phenyl]boronic acid
PubChem CID68786537
Molecular FormulaC7H11BN2O2
Molecular Weight165.99 g/mol
Exact Mass166.09
IUPAC Name[2-amino-5-(methylamino)phenyl]boronic acid
SMILESCNc1ccc(N)c(B(O)O)c1
InChIInChI=1S/C7H11BN2O2/c1-10-5-2-3-7(9)6(4-5)8(11)12/h2-4,10-12H,9H2,1H3
InChIKeyCSEIWEFPBYTXNH-UHFFFAOYSA-N
XLogP-1.01
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.99
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
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

N-Methylaniline
CID 7515
N-Ethylaniline
CID 7670
N,N-dimethyl-p-phenylenediamine
CID 7472
N-Isopropylaniline
CID 13032
N,N-Diethyl-p-phenylenediamine
CID 7120
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
N-Methyl-4-nitroaniline
CID 7483
N-Butylaniline
CID 14310
N-Allylaniline
CID 68525
N-Methyl-4-(2-phenyldiazenyl)benzenamine
CID 12137
1,4-Benzenediamine, N1,N1-dimethyl-, hydrochloride (1:1)
CID 7736
4-Fluoro-N-methylaniline
CID 68024

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(methylamino)phenyl]boronic acid?
The IUPAC name of [2-amino-5-(methylamino)phenyl]boronic acid (CID 68786537) is [2-amino-5-(methylamino)phenyl]boronic acid.
What is the SMILES notation for [2-amino-5-(methylamino)phenyl]boronic acid?
The canonical SMILES for [2-amino-5-(methylamino)phenyl]boronic acid is CNc1ccc(N)c(B(O)O)c1.
What is the InChIKey of [2-amino-5-(methylamino)phenyl]boronic acid?
The InChIKey is CSEIWEFPBYTXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN2O2/c1-10-5-2-3-7(9)6(4-5)8(11)12/h2-4,10-12H,9H2,1H3.
What are the key properties of [2-amino-5-(methylamino)phenyl]boronic acid?
[2-amino-5-(methylamino)phenyl]boronic acid has a molecular weight of 165.99 g/mol, XLogP of -1.01, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(methylamino)phenyl]boronic acid is sourced from PubChem (CID 68786537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).