2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide

C14H14BrClN4O — CID 136739342

IUPAC2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide
SMILESCN(Cc1cccc(Br)c1)c1nccc(/C(N)=N/O)c1Cl
InChIInChI=1S/C14H14BrClN4O/c1-20(8-9-3-2-4-10(15)7-9)14-12(16)11(5-6-18-14)13(17)19-21/h2-7,21H,8H2,1H3,(H2,17,19)
InChIKeyHXRBJHUCEIVTFT-UHFFFAOYSA-N
MW369.65 g/mol
LogP3.23
Rot. Bonds4

About 2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide

2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide (PubChem CID 136739342) has the molecular formula C14H14BrClN4O and a molecular weight of 369.65 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide
PubChem CID136739342
Molecular FormulaC14H14BrClN4O
Molecular Weight369.65 g/mol
Exact Mass368.00
IUPAC Name2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide
SMILESCN(Cc1cccc(Br)c1)c1nccc(/C(N)=N/O)c1Cl
InChIInChI=1S/C14H14BrClN4O/c1-20(8-9-3-2-4-10(15)7-9)14-12(16)11(5-6-18-14)13(17)19-21/h2-7,21H,8H2,1H3,(H2,17,19)
InChIKeyHXRBJHUCEIVTFT-UHFFFAOYSA-N
XLogP3.23
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 53.23
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

3-chloro-N'-hydroxy-2-[methyl(pyridin-3-ylmethyl)amino]pyridine-4-carboximidamide
CID 136739305
3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide
CID 136739301
3-chloro-2-[(2-fluorophenyl)methyl-methylamino]-N'-hydroxypyridine-4-carboximidamide
CID 136739336
3-chloro-2-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxypyridine-4-carboximidamide
CID 136739417
2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide
CID 61416167
5-[(3-bromophenyl)methyl-methylamino]-N'-hydroxypyridine-2-carboximidamide
CID 136990531
3-N-[(3-bromophenyl)methyl]-3-N-methylpyrazine-2,3-diamine
CID 113228946
6-[(3-bromophenyl)methyl-methylamino]-N'-hydroxypyridine-3-carboximidamide
CID 76903782
3-chloro-2-(N,3-dimethylanilino)-N'-hydroxypyridine-4-carboximidamide
CID 136739430
3-chloro-2-[cyclohexylmethyl(methyl)amino]-N'-hydroxypyridine-4-carboximidamide
CID 136739366
2-(3-bromophenoxy)-3-chloro-N'-hydroxypyridine-4-carboximidamide
CID 136739624
4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114903931

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide (CID 136739342) is 2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide is CN(Cc1cccc(Br)c1)c1nccc(/C(N)=N/O)c1Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide?
The InChIKey is HXRBJHUCEIVTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O/c1-20(8-9-3-2-4-10(15)7-9)14-12(16)11(5-6-18-14)13(17)19-21/h2-7,21H,8H2,1H3,(H2,17,19).
What are the key properties of 2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide?
2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide has a molecular weight of 369.65 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide is sourced from PubChem (CID 136739342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).