4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide

C13H20ClN3O — CID 77062230

IUPAC4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCc1ccc(Cl)cc1NCCC(C)(C)C(N)=NO
InChIInChI=1S/C13H20ClN3O/c1-9-4-5-10(14)8-11(9)16-7-6-13(2,3)12(15)17-18/h4-5,8,16,18H,6-7H2,1-3H3,(H2,15,17)
InChIKeyYTFRQTRPIVFMAF-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.22
Rot. Bonds5

About 4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide

4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 77062230) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID77062230
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCc1ccc(Cl)cc1NCCC(C)(C)C(N)=NO
InChIInChI=1S/C13H20ClN3O/c1-9-4-5-10(14)8-11(9)16-7-6-13(2,3)12(15)17-18/h4-5,8,16,18H,6-7H2,1-3H3,(H2,15,17)
InChIKeyYTFRQTRPIVFMAF-UHFFFAOYSA-N
XLogP3.22
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.22
H-Bond Donors ≤ 53
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

4-(5-chloro-2-methoxyanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77061908
5-(4-chloro-2-iodoanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 107635920
N'-hydroxy-2,2-dimethyl-4-(2,3,4-trifluoroanilino)butanimidamide
CID 77062052
5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
CID 63420169
4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062335
4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 107528785
4-(2,3-dichloroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062239
N'-hydroxy-4-(4-methoxy-2-methylanilino)-2,2-dimethylbutanimidamide
CID 77062215
5-(2-chloro-4-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064045
4-(3,4-dichloroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77061870
5-(4-fluoro-3-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063562
6-[(3-chlorophenyl)methylamino]-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711118

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide (CID 77062230) is 4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide is Cc1ccc(Cl)cc1NCCC(C)(C)C(N)=NO.
What is the InChIKey of 4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is YTFRQTRPIVFMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-9-4-5-10(14)8-11(9)16-7-6-13(2,3)12(15)17-18/h4-5,8,16,18H,6-7H2,1-3H3,(H2,15,17).
What are the key properties of 4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 269.78 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 77062230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).