[1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride

C13H21ClN2O — CID 53262280

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride
SMILESCCC[NH2+]C(C)C(=O)Nc1ccccc1C.[Cl-]
InChIInChI=1S/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H
InChIKeyBJPJNTKRKALCPP-UHFFFAOYSA-N
MW256.78 g/mol
LogP-1.70
Rot. Bonds5

About [1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride

[1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride (PubChem CID 53262280) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride
PubChem CID53262280
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride
SMILESCCC[NH2+]C(C)C(=O)Nc1ccccc1C.[Cl-]
InChIInChI=1S/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H
InChIKeyBJPJNTKRKALCPP-UHFFFAOYSA-N
XLogP-1.70
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride (CID 53262280) is [1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride is CCC[NH2+]C(C)C(=O)Nc1ccccc1C.[Cl-].
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride?
The InChIKey is BJPJNTKRKALCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H.
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride?
[1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride has a molecular weight of 256.78 g/mol, XLogP of -1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride is sourced from PubChem (CID 53262280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).