3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide

C15H17BrN4O — CID 114869106

IUPAC3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(N(C)Cc2cccc(/C(N)=N/O)c2)ncc1Br
InChIInChI=1S/C15H17BrN4O/c1-10-6-14(18-8-13(10)16)20(2)9-11-4-3-5-12(7-11)15(17)19-21/h3-8,21H,9H2,1-2H3,(H2,17,19)
InChIKeyOGRMLHTXRUTHTK-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.88
Rot. Bonds4

About 3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide

3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 114869106) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID114869106
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(N(C)Cc2cccc(/C(N)=N/O)c2)ncc1Br
InChIInChI=1S/C15H17BrN4O/c1-10-6-14(18-8-13(10)16)20(2)9-11-4-3-5-12(7-11)15(17)19-21/h3-8,21H,9H2,1-2H3,(H2,17,19)
InChIKeyOGRMLHTXRUTHTK-UHFFFAOYSA-N
XLogP2.88
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-[[methyl-(5-methyl-2-pyridinyl)amino]methyl]benzenecarboximidamide
CID 76979072
6-[(3-bromophenyl)methyl-methylamino]-N'-hydroxypyridine-3-carboximidamide
CID 76903782
3-[[(5-bromo-2-pyridinyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 104797610
3-[[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 79713240
N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide
CID 77059764
3-[[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 114786461
2-N-[(3-bromophenyl)methyl]-2-N,4-dimethylpyridine-2,5-diamine
CID 79173849
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76903702
3-[[(5-bromo-2-pyridinyl)-methylamino]methyl]benzamide
CID 75421846
N-(3H-benzimidazol-5-ylmethyl)-5-bromo-N,4-dimethylpyridin-2-amine
CID 115147182
4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82799905
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76910058

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide (CID 114869106) is 3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide is Cc1cc(N(C)Cc2cccc(/C(N)=N/O)c2)ncc1Br.
What is the InChIKey of 3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is OGRMLHTXRUTHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-10-6-14(18-8-13(10)16)20(2)9-11-4-3-5-12(7-11)15(17)19-21/h3-8,21H,9H2,1-2H3,(H2,17,19).
What are the key properties of 3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 349.23 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114869106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).