2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide

C13H17ClN2O — CID 691089

IUPAC2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide
SMILESCC(=NNC(=O)c1ccccc1Cl)C(C)(C)C
InChIInChI=1S/C13H17ClN2O/c1-9(13(2,3)4)15-16-12(17)10-7-5-6-8-11(10)14/h5-8H,1-4H3,(H,16,17)
InChIKeyMWFYOANCZCXXKC-UHFFFAOYSA-N
MW252.75 g/mol
LogP3.49
Rot. Bonds2

About 2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide

2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide (PubChem CID 691089) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide.

Molecular Properties

Compound Name2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide
PubChem CID691089
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide
SMILESCC(=NNC(=O)c1ccccc1Cl)C(C)(C)C
InChIInChI=1S/C13H17ClN2O/c1-9(13(2,3)4)15-16-12(17)10-7-5-6-8-11(10)14/h5-8H,1-4H3,(H,16,17)
InChIKeyMWFYOANCZCXXKC-UHFFFAOYSA-N
XLogP3.49
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135688203
2-chloro-N-[(Z)-1-cyclopropylethylideneamino]benzamide
CID 5417719
2-chloro-N-(pentan-3-ylideneamino)benzamide
CID 4620662
2-chloro-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide
CID 3997107
N-(2-chlorophenyl)-N'-(3,3-dimethylbutan-2-ylideneamino)butanediamide
CID 4307619
2-amino-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]benzamide
CID 5332716
2-chloro-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 5333978
N-[1-(4-acetamidophenyl)ethylideneamino]-2-chlorobenzamide
CID 1225540
2-chloro-N'-(2,2-dimethylpropanoyl)benzohydrazide
CID 4927487
2-chloro-N-[[(Z)-4-(furan-2-yl)but-3-en-2-ylidene]amino]benzamide
CID 129440525
tert-butyl N-(2-chlorobenzoyl)carbamate
CID 140878254
2-chloro-N-[1-(4-cyanophenyl)ethylideneamino]benzamide
CID 5254182

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide?
The IUPAC name of 2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide (CID 691089) is 2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide.
What is the SMILES notation for 2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide?
The canonical SMILES for 2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide is CC(=NNC(=O)c1ccccc1Cl)C(C)(C)C.
What is the InChIKey of 2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide?
The InChIKey is MWFYOANCZCXXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-9(13(2,3)4)15-16-12(17)10-7-5-6-8-11(10)14/h5-8H,1-4H3,(H,16,17).
What are the key properties of 2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide?
2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide has a molecular weight of 252.75 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide is sourced from PubChem (CID 691089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).