[amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium

C13H21N4O+ — CID 157122902

IUPAC[amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium
SMILESCN(N)[NH+]=C(N)c1cccc(C(=O)C(C)(C)C)c1
InChIInChI=1S/C13H20N4O/c1-13(2,3)11(18)9-6-5-7-10(8-9)12(14)16-17(4)15/h5-8H,15H2,1-4H3,(H2,14,16)/p+1
InChIKeyAIEKMXAEECOVGY-UHFFFAOYSA-O
MW249.34 g/mol
LogP-0.58
Rot. Bonds3

About [amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium

[amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium (PubChem CID 157122902) has the molecular formula C13H21N4O+ and a molecular weight of 249.34 g/mol. Its IUPAC name is [amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium.

Molecular Properties

Compound Name[amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium
PubChem CID157122902
Molecular FormulaC13H21N4O+
Molecular Weight249.34 g/mol
Exact Mass249.17
IUPAC Name[amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium
SMILESCN(N)[NH+]=C(N)c1cccc(C(=O)C(C)(C)C)c1
InChIInChI=1S/C13H20N4O/c1-13(2,3)11(18)9-6-5-7-10(8-9)12(14)16-17(4)15/h5-8H,15H2,1-4H3,(H2,14,16)/p+1
InChIKeyAIEKMXAEECOVGY-UHFFFAOYSA-O
XLogP-0.58
TPSA86.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(dimethylamino)methyl]phenyl]-2,2-dimethylpropan-1-one
CID 58256831
3-(2,2-dimethylpropanoyl)benzenesulfonamide
CID 58728640
1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one
CID 138721644
1-N-(2-amino-2-methylpropyl)-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 119630681
3-N-(2-amino-2-methylpropyl)benzene-1,3-dicarboxamide
CID 81482947
N-tert-butyl-N-methyl-3-(methylamino)benzamide
CID 115160852
[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium
CID 6347246
3-N-(2-amino-2-methylpropyl)-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 119630742
2,2-dimethyl-1-[3-(5-methylfuran-2-yl)phenyl]propan-1-one
CID 121354882
3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide
CID 61167657
3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
CID 18949195
1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one
CID 141461272

Frequently Asked Questions

What is the IUPAC name of [amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium?
The IUPAC name of [amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium (CID 157122902) is [amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium.
What is the SMILES notation for [amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium?
The canonical SMILES for [amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium is CN(N)[NH+]=C(N)c1cccc(C(=O)C(C)(C)C)c1.
What is the InChIKey of [amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium?
The InChIKey is AIEKMXAEECOVGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N4O/c1-13(2,3)11(18)9-6-5-7-10(8-9)12(14)16-17(4)15/h5-8H,15H2,1-4H3,(H2,14,16)/p+1.
What are the key properties of [amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium?
[amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium has a molecular weight of 249.34 g/mol, XLogP of -0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium is sourced from PubChem (CID 157122902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).