3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine

C12H12BrN3 — CID 114869099

IUPAC3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine
SMILESCc1cc(Nc2cccc(N)c2)ncc1Br
InChIInChI=1S/C12H12BrN3/c1-8-5-12(15-7-11(8)13)16-10-4-2-3-9(14)6-10/h2-7H,14H2,1H3,(H,15,16)
InChIKeyQCQKDKAXKXGHFF-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.48
Rot. Bonds2

About 3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine

3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine (PubChem CID 114869099) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine
PubChem CID114869099
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine
SMILESCc1cc(Nc2cccc(N)c2)ncc1Br
InChIInChI=1S/C12H12BrN3/c1-8-5-12(15-7-11(8)13)16-10-4-2-3-9(14)6-10/h2-7H,14H2,1H3,(H,15,16)
InChIKeyQCQKDKAXKXGHFF-UHFFFAOYSA-N
XLogP3.48
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
CID 79173832
4-methyl-2-N-phenylpyridine-2,5-diamine
CID 79002285
3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine
CID 114835563
N-(5-bromo-4-methyl-2-pyridinyl)-1,3-benzothiazol-6-amine
CID 107801119
5-[(5-bromo-4-methyl-2-pyridinyl)amino]-1,3-dihydrobenzimidazol-2-one
CID 115147001
1-(5-bromo-4-methyl-2-pyridinyl)-3-(3-methylphenyl)urea
CID 79729955
5-bromo-N-(4-methoxy-3,5-dimethylphenyl)-4-methylpyridin-2-amine
CID 115147018
5-N-(5-bromo-4-methyl-2-pyridinyl)-2-N,2-N-dimethylpyridine-2,5-diamine
CID 155298292
2-N-(3,4-dimethylphenyl)-4-methylpyridine-2,5-diamine
CID 79020766
5-bromo-4-methyl-N-(2-methylsulfanylphenyl)pyridin-2-amine
CID 107645866
2-N-(4-bromo-3-methylphenyl)pyrazine-2,5-diamine
CID 80652758
5-bromo-4-methylpyridin-2-amine;N-(5-bromo-4-methyl-2-pyridinyl)acetamide
CID 162076548

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine (CID 114869099) is 3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine is Cc1cc(Nc2cccc(N)c2)ncc1Br.
What is the InChIKey of 3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine?
The InChIKey is QCQKDKAXKXGHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c1-8-5-12(15-7-11(8)13)16-10-4-2-3-9(14)6-10/h2-7H,14H2,1H3,(H,15,16).
What are the key properties of 3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine?
3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine has a molecular weight of 278.15 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine is sourced from PubChem (CID 114869099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).