tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium

C12H18IN2O+ — CID 9119792

IUPACtert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium
SMILESCC(C)(C)[NH2+]CC(=O)Nc1ccccc1I
InChIInChI=1S/C12H17IN2O/c1-12(2,3)14-8-11(16)15-10-7-5-4-6-9(10)13/h4-7,14H,8H2,1-3H3,(H,15,16)/p+1
InChIKeyFJLHPJNYYFYZHG-UHFFFAOYSA-O
MW333.19 g/mol
LogP1.59
Rot. Bonds3

About tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium

tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium (PubChem CID 9119792) has the molecular formula C12H18IN2O+ and a molecular weight of 333.19 g/mol. Its IUPAC name is tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Nametert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium
PubChem CID9119792
Molecular FormulaC12H18IN2O+
Molecular Weight333.19 g/mol
Exact Mass333.05
IUPAC Nametert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium
SMILESCC(C)(C)[NH2+]CC(=O)Nc1ccccc1I
InChIInChI=1S/C12H17IN2O/c1-12(2,3)14-8-11(16)15-10-7-5-4-6-9(10)13/h4-7,14H,8H2,1-3H3,(H,15,16)/p+1
InChIKeyFJLHPJNYYFYZHG-UHFFFAOYSA-O
XLogP1.59
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-iodophenyl)-3-methylbutanamide
CID 64684765
N-(2-iodophenyl)-2-methylsulfonylacetamide
CID 47207428
2-acetamido-N-(2-iodophenyl)acetamide
CID 60635742
4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397082
2-amino-N-(2-iodophenyl)-2-methylpropanamide
CID 61264402
[2-(2-iodoanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
CID 2455352
[2-(2-iodoanilino)-2-oxoethyl]-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 2441198
2-(2-tert-butylphenoxy)-N-(2-iodophenyl)acetamide
CID 36678366
N-(2-iodophenyl)-2-propan-2-yloxyacetamide
CID 47416512
4-[(2-iodophenyl)carbamoyl]benzoic acid
CID 43386509
4-amino-N-(2-iodophenyl)butanamide
CID 28978404
3-amino-N-(2-iodophenyl)-2,2,3-trimethylbutanamide
CID 65264488

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium?
The IUPAC name of tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium (CID 9119792) is tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium.
What is the SMILES notation for tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium?
The canonical SMILES for tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium is CC(C)(C)[NH2+]CC(=O)Nc1ccccc1I.
What is the InChIKey of tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium?
The InChIKey is FJLHPJNYYFYZHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17IN2O/c1-12(2,3)14-8-11(16)15-10-7-5-4-6-9(10)13/h4-7,14H,8H2,1-3H3,(H,15,16)/p+1.
What are the key properties of tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium?
tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium has a molecular weight of 333.19 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(2-iodoanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9119792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).