4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide

C16H18ClN3O — CID 106863831

IUPAC4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(CN(C)c2ccc(/C(N)=N/O)cc2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O/c1-11-3-4-13(15(17)9-11)10-20(2)14-7-5-12(6-8-14)16(18)19-21/h3-9,21H,10H2,1-2H3,(H2,18,19)
InChIKeyGTOLFYQHILADBJ-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.38
Rot. Bonds4

About 4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide

4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide (PubChem CID 106863831) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
PubChem CID106863831
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(CN(C)c2ccc(/C(N)=N/O)cc2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O/c1-11-3-4-13(15(17)9-11)10-20(2)14-7-5-12(6-8-14)16(18)19-21/h3-9,21H,10H2,1-2H3,(H2,18,19)
InChIKeyGTOLFYQHILADBJ-UHFFFAOYSA-N
XLogP3.38
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.38
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
3-chloro-4-[(N,2-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666909
4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62970876
4-[(3-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 79700948
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
1-[(2-chloro-4-methylphenyl)methyl]-1-methylhydrazine
CID 142181266
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide
CID 102667882
3-chloro-4-[(2-chloro-5-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667635
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205
4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483514
4-[(2-chloro-4-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 76953401
N'-hydroxy-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarboximidamide
CID 79267976

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide (CID 106863831) is 4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide is Cc1ccc(CN(C)c2ccc(/C(N)=N/O)cc2)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is GTOLFYQHILADBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11-3-4-13(15(17)9-11)10-20(2)14-7-5-12(6-8-14)16(18)19-21/h3-9,21H,10H2,1-2H3,(H2,18,19).
What are the key properties of 4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide?
4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 303.79 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 106863831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).