5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride

C16H29BBrClN4O2 — CID 160504911

IUPAC5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride
SMILESC.C.CN(C)c1ccc(B(O)O)cn1.CN(C)c1ccc(Br)cn1.Cl
InChIInChI=1S/C7H11BN2O2.C7H9BrN2.2CH4.ClH/c1-10(2)7-4-3-6(5-9-7)8(11)12;1-10(2)7-4-3-6(8)5-9-7;;;/h3-5,11-12H,1-2H3;3-5H,1-2H3;2*1H4;1H
InChIKeyURGPJQMFSUVLMI-UHFFFAOYSA-N
MW435.60 g/mol
LogP2.43
Rot. Bonds3

About 5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride

5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride (PubChem CID 160504911) has the molecular formula C16H29BBrClN4O2 and a molecular weight of 435.60 g/mol. Its IUPAC name is 5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride.

Molecular Properties

Compound Name5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride
PubChem CID160504911
Molecular FormulaC16H29BBrClN4O2
Molecular Weight435.60 g/mol
Exact Mass434.13
IUPAC Name5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride
SMILESC.C.CN(C)c1ccc(B(O)O)cn1.CN(C)c1ccc(Br)cn1.Cl
InChIInChI=1S/C7H11BN2O2.C7H9BrN2.2CH4.ClH/c1-10(2)7-4-3-6(5-9-7)8(11)12;1-10(2)7-4-3-6(8)5-9-7;;;/h3-5,11-12H,1-2H3;3-5H,1-2H3;2*1H4;1H
InChIKeyURGPJQMFSUVLMI-UHFFFAOYSA-N
XLogP2.43
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride with MolForge

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Related Compounds

1-(5-Bromopyridin-2-yl)piperazine
CID 16414227
1-(5-Bromo-pyridin-2-yl)-3-piperidin-1-ylmethyl-thiourea
CID 44287426
1-(3-Bromopyridin-2-yl)-4-methylpiperazine
CID 12203911
1-(3-Bromopyridin-2-yl)piperazine
CID 13298529
2-(2-((5-Bromo-2-pyridyl)amino)vinyl)-1-ethyl-6-methylpyridinium iodide
CID 6451275
5-bromo-N,N-dimethylpyridin-2-amine
CID 3803041
4-bromo-N,N-dimethylpyridin-2-amine
CID 23436935
4-Bromo-2-piperidinopyridine
CID 4172707
5-Bromo-N-methyl-N-(propan-2-yl)pyridin-2-amine
CID 61373027
2-(5-Bromo-2-pyridinyl)guanidine;hydrochloride
CID 56840512
N'-(5-Bromopyridin-2-yl)-N,N-dimethylformimidamide
CID 4288956
Quaternium 51
CID 53424039

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride?
The IUPAC name of 5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride (CID 160504911) is 5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride.
What is the SMILES notation for 5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride?
The canonical SMILES for 5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride is C.C.CN(C)c1ccc(B(O)O)cn1.CN(C)c1ccc(Br)cn1.Cl.
What is the InChIKey of 5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride?
The InChIKey is URGPJQMFSUVLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN2O2.C7H9BrN2.2CH4.ClH/c1-10(2)7-4-3-6(5-9-7)8(11)12;1-10(2)7-4-3-6(8)5-9-7;;;/h3-5,11-12H,1-2H3;3-5H,1-2H3;2*1H4;1H.
What are the key properties of 5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride?
5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride has a molecular weight of 435.60 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,N-dimethylpyridin-2-amine;[6-(dimethylamino)-3-pyridinyl]boronic acid;methane;hydrochloride is sourced from PubChem (CID 160504911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).