2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride

C12H16ClNO — CID 117048074

IUPAC2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride
SMILESCC(C)C(C)(C(=O)Cl)c1ccc(N)cc1
InChIInChI=1S/C12H16ClNO/c1-8(2)12(3,11(13)15)9-4-6-10(14)7-5-9/h4-8H,14H2,1-3H3
InChIKeyFAJBKNWMGNDCDE-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.95
Rot. Bonds3

About 2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride

2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride (PubChem CID 117048074) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride
PubChem CID117048074
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride
SMILESCC(C)C(C)(C(=O)Cl)c1ccc(N)cc1
InChIInChI=1S/C12H16ClNO/c1-8(2)12(3,11(13)15)9-4-6-10(14)7-5-9/h4-8H,14H2,1-3H3
InChIKeyFAJBKNWMGNDCDE-UHFFFAOYSA-N
XLogP2.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride
CID 117048087
2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride
CID 117048075
2-(4-aminophenyl)-2-methylpropanoyl chloride
CID 117047669
2-(4-amino-2-fluorophenyl)-2,3-dimethylbutanoyl chloride
CID 117048072
2-(4-aminophenyl)-3-methylbutan-2-ol
CID 115015456
2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
CID 117048084
2-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)-2-methylpropanamide
CID 104828198
2-(4-aminophenyl)-2-methylpropanamide;hydrochloride
CID 155973359
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
2-(4-aminophenyl)-N,N,2-trimethylpropanamide
CID 80556055
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
4-amino-N-propan-2-ylbenzamide;ethane
CID 144913195

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride?
The IUPAC name of 2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride (CID 117048074) is 2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride.
What is the SMILES notation for 2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride?
The canonical SMILES for 2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride is CC(C)C(C)(C(=O)Cl)c1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride?
The InChIKey is FAJBKNWMGNDCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-8(2)12(3,11(13)15)9-4-6-10(14)7-5-9/h4-8H,14H2,1-3H3.
What are the key properties of 2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride?
2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride has a molecular weight of 225.72 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride is sourced from PubChem (CID 117048074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).