3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide

C15H17BrN4 — CID 106875399

IUPAC3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)c2nccc(C)c2Br)c1
InChIInChI=1S/C15H17BrN4/c1-10-6-7-19-15(13(10)16)20(2)9-11-4-3-5-12(8-11)14(17)18/h3-8H,9H2,1-2H3,(H3,17,18)
InChIKeyDUJFGPLANYOBSD-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.07
Rot. Bonds4

About 3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide

3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide (PubChem CID 106875399) has the molecular formula C15H17BrN4 and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide
PubChem CID106875399
Molecular FormulaC15H17BrN4
Molecular Weight333.23 g/mol
Exact Mass332.06
IUPAC Name3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)c2nccc(C)c2Br)c1
InChIInChI=1S/C15H17BrN4/c1-10-6-7-19-15(13(10)16)20(2)9-11-4-3-5-12(8-11)14(17)18/h3-8H,9H2,1-2H3,(H3,17,18)
InChIKeyDUJFGPLANYOBSD-UHFFFAOYSA-N
XLogP3.07
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[methyl(pyridin-4-yl)amino]methyl]benzenecarboximidamide
CID 62968427
3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide
CID 104606162
3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide
CID 59894348
3-[[(3,5-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 105403802
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-N,4-dimethylpyridin-2-amine
CID 106876846
3-[methyl-(3-methyl-2-pyridinyl)amino]benzenecarboximidamide
CID 62971035
2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide
CID 107550218
3-bromo-N-(furan-3-ylmethyl)-N,4-dimethylpyridin-2-amine
CID 106876742
3-[(3,5-dimethylphenyl)methyl-methylamino]benzenecarboximidamide
CID 62971701
3-[[(2-bromo-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62967389
3-methyl-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 54933735
N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-N,4-dimethylpyridin-2-amine
CID 106875252

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide (CID 106875399) is 3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)c2nccc(C)c2Br)c1.
What is the InChIKey of 3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide?
The InChIKey is DUJFGPLANYOBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4/c1-10-6-7-19-15(13(10)16)20(2)9-11-4-3-5-12(8-11)14(17)18/h3-8H,9H2,1-2H3,(H3,17,18).
What are the key properties of 3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide?
3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide has a molecular weight of 333.23 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106875399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).