2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide

C15H23BrN4 — CID 107279306

IUPAC2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC2CCN(C)CC2)cc1Br
InChIInChI=1S/C15H23BrN4/c1-19-7-5-11(6-8-19)10-20(2)12-3-4-13(15(17)18)14(16)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H3,17,18)
InChIKeyGCGITFOZYAABHR-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.51
Rot. Bonds4

About 2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide

2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide (PubChem CID 107279306) has the molecular formula C15H23BrN4 and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
PubChem CID107279306
Molecular FormulaC15H23BrN4
Molecular Weight339.28 g/mol
Exact Mass338.11
IUPAC Name2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC2CCN(C)CC2)cc1Br
InChIInChI=1S/C15H23BrN4/c1-19-7-5-11(6-8-19)10-20(2)12-3-4-13(15(17)18)14(16)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H3,17,18)
InChIKeyGCGITFOZYAABHR-UHFFFAOYSA-N
XLogP2.51
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.51
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

2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide
CID 107279277
2-chloro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 63236890
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 63236757
2-bromo-4-[cyclopentyl(methyl)amino]benzenecarboximidamide
CID 107279116
3-methyl-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 107110265
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
CID 107277750
2-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 107279600
2-bromo-4-[(4,4-dimethylcyclohexyl)-methylamino]benzenecarboximidamide
CID 107279366
4-methyl-2-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarboximidamide
CID 62306905
2-bromo-4-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279167
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279164
3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63236274

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide (CID 107279306) is 2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CC2CCN(C)CC2)cc1Br.
What is the InChIKey of 2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide?
The InChIKey is GCGITFOZYAABHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4/c1-19-7-5-11(6-8-19)10-20(2)12-3-4-13(15(17)18)14(16)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H3,17,18).
What are the key properties of 2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide?
2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 339.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 107279306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).