4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide

C13H19N3O — CID 6920720

IUPAC4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(N)cc1)C(C)(C)C
InChIInChI=1S/C13H19N3O/c1-9(13(2,3)4)15-16-12(17)10-5-7-11(14)8-6-10/h5-8H,14H2,1-4H3,(H,16,17)/b15-9+
InChIKeyCOFPORSWFRVSRO-OQLLNIDSSA-N
MW233.31 g/mol
LogP2.42
Rot. Bonds2

About 4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide

4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide (PubChem CID 6920720) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide
PubChem CID6920720
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(N)cc1)C(C)(C)C
InChIInChI=1S/C13H19N3O/c1-9(13(2,3)4)15-16-12(17)10-5-7-11(14)8-6-10/h5-8H,14H2,1-4H3,(H,16,17)/b15-9+
InChIKeyCOFPORSWFRVSRO-OQLLNIDSSA-N
XLogP2.42
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[1-(4-aminophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 4998105
4-amino-N-[1-(4-tert-butylphenyl)ethylideneamino]benzamide
CID 3435127
4-amino-N-[(Z)-butan-2-ylideneamino]benzamide
CID 5399430
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-4-methylbenzamide
CID 6041987
4-amino-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 9070750
3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide
CID 922187
4-amino-N-[(Z)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide
CID 9070567
N-[(E)-1-(2-adamantyl)ethylideneamino]-4-aminobenzamide
CID 6920704
4-amino-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
CID 135797119
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-4-ethoxybenzamide
CID 6375501
2-chloro-N-(3,3-dimethylbutan-2-ylideneamino)benzamide
CID 691089
4-chloro-N-[(Z)-1,1,1-trifluoropropan-2-ylideneamino]benzamide
CID 59956653

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide?
The IUPAC name of 4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide (CID 6920720) is 4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide.
What is the SMILES notation for 4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide?
The canonical SMILES for 4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(N)cc1)C(C)(C)C.
What is the InChIKey of 4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide?
The InChIKey is COFPORSWFRVSRO-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9(13(2,3)4)15-16-12(17)10-5-7-11(14)8-6-10/h5-8H,14H2,1-4H3,(H,16,17)/b15-9+.
What are the key properties of 4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide?
4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide has a molecular weight of 233.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-3,3-dimethylbutan-2-ylideneamino]benzamide is sourced from PubChem (CID 6920720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).