[6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid

C12H13BN2O2 — CID 164858834

IUPAC[6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid
SMILESCc1cccc(-c2cc(B(O)O)cnc2N)c1
InChIInChI=1S/C12H13BN2O2/c1-8-3-2-4-9(5-8)11-6-10(13(16)17)7-15-12(11)14/h2-7,16-17H,1H3,(H2,14,15)
InChIKeyIPCRLMGHKJKWQE-UHFFFAOYSA-N
MW228.06 g/mol
LogP0.32
Rot. Bonds2

About [6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid

[6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid (PubChem CID 164858834) has the molecular formula C12H13BN2O2 and a molecular weight of 228.06 g/mol. Its IUPAC name is [6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid
PubChem CID164858834
Molecular FormulaC12H13BN2O2
Molecular Weight228.06 g/mol
Exact Mass228.11
IUPAC Name[6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid
SMILESCc1cccc(-c2cc(B(O)O)cnc2N)c1
InChIInChI=1S/C12H13BN2O2/c1-8-3-2-4-9(5-8)11-6-10(13(16)17)7-15-12(11)14/h2-7,16-17H,1H3,(H2,14,15)
InChIKeyIPCRLMGHKJKWQE-UHFFFAOYSA-N
XLogP0.32
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(3-methylphenyl)pyrimidin-4-amine
CID 62899429
3-methyl-5-(3-methylphenyl)pyridin-2-amine
CID 80505501
[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid
CID 131735817
[2-amino-4-(3-methylphenyl)-3-pyridinyl]methanol
CID 172776628
4-methyl-5-(3-methylphenyl)pyridin-2-amine
CID 79730061
2-[3-(2-amino-5-methyl-3-pyridinyl)phenyl]acetic acid
CID 155500382
5-methyl-3-(3-propylphenyl)pyridin-2-amine
CID 116545619
3-[5-methyl-3-(3-methylphenyl)-1H-pyrazol-4-yl]pyridin-2-amine
CID 57112868
3-(4-fluorophenyl)-5-methylpyridin-2-amine;hydrochloride
CID 69015794
(6-amino-5-fluoro-3-pyridinyl)boronic acid
CID 91882688
1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid
CID 158175707
2-(3-methylphenyl)-6-phenylaniline
CID 150906011

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid?
The IUPAC name of [6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid (CID 164858834) is [6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid is Cc1cccc(-c2cc(B(O)O)cnc2N)c1.
What is the InChIKey of [6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid?
The InChIKey is IPCRLMGHKJKWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BN2O2/c1-8-3-2-4-9(5-8)11-6-10(13(16)17)7-15-12(11)14/h2-7,16-17H,1H3,(H2,14,15).
What are the key properties of [6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid?
[6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid has a molecular weight of 228.06 g/mol, XLogP of 0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 164858834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).