4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide

C13H20ClN3O — CID 77062335

IUPAC4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCc1c(Cl)cccc1NCCC(C)(C)C(N)=NO
InChIInChI=1S/C13H20ClN3O/c1-9-10(14)5-4-6-11(9)16-8-7-13(2,3)12(15)17-18/h4-6,16,18H,7-8H2,1-3H3,(H2,15,17)
InChIKeyZJGWTUNWVPNWMW-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.22
Rot. Bonds5

About 4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide

4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 77062335) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID77062335
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCc1c(Cl)cccc1NCCC(C)(C)C(N)=NO
InChIInChI=1S/C13H20ClN3O/c1-9-10(14)5-4-6-11(9)16-8-7-13(2,3)12(15)17-18/h4-6,16,18H,7-8H2,1-3H3,(H2,15,17)
InChIKeyZJGWTUNWVPNWMW-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-(2,3-dichloroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062239
4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062230
4-(2-tert-butylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062527
4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 107528785
5-(2-chloro-4-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064045
4-(3,4-dichloroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77061870
4-(2-chloro-5-methoxyanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062149
5-(2,5-dichloro-4-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 104727352
N'-hydroxy-2,2-dimethyl-4-(2,3,4-trifluoroanilino)butanimidamide
CID 77062052
4-(5-chloro-2-methoxyanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77061908
5-(4-bromo-2-chloroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063640
4-(2-chlorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062349

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide (CID 77062335) is 4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide is Cc1c(Cl)cccc1NCCC(C)(C)C(N)=NO.
What is the InChIKey of 4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is ZJGWTUNWVPNWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-9-10(14)5-4-6-11(9)16-8-7-13(2,3)12(15)17-18/h4-6,16,18H,7-8H2,1-3H3,(H2,15,17).
What are the key properties of 4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
4-(3-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-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 77062335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).