3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride

C11H15ClN2O — CID 141084680

IUPAC3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride
SMILESCC(C)=Nc1c(C)cccc1C(N)=O.Cl
InChIInChI=1S/C11H14N2O.ClH/c1-7(2)13-10-8(3)5-4-6-9(10)11(12)14;/h4-6H,1-3H3,(H2,12,14);1H
InChIKeyKGDCYGPJNZLURG-UHFFFAOYSA-N
MW226.71 g/mol
LogP2.63
Rot. Bonds2

About 3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride

3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride (PubChem CID 141084680) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride.

Molecular Properties

Compound Name3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride
PubChem CID141084680
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride
SMILESCC(C)=Nc1c(C)cccc1C(N)=O.Cl
InChIInChI=1S/C11H14N2O.ClH/c1-7(2)13-10-8(3)5-4-6-9(10)11(12)14;/h4-6H,1-3H3,(H2,12,14);1H
InChIKeyKGDCYGPJNZLURG-UHFFFAOYSA-N
XLogP2.63
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride?
The IUPAC name of 3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride (CID 141084680) is 3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride.
What is the SMILES notation for 3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride?
The canonical SMILES for 3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride is CC(C)=Nc1c(C)cccc1C(N)=O.Cl.
What is the InChIKey of 3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride?
The InChIKey is KGDCYGPJNZLURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O.ClH/c1-7(2)13-10-8(3)5-4-6-9(10)11(12)14;/h4-6H,1-3H3,(H2,12,14);1H.
What are the key properties of 3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride?
3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride has a molecular weight of 226.71 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(propan-2-ylideneamino)benzamide;hydrochloride is sourced from PubChem (CID 141084680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).