(4-phenylanilino) 2,2-dimethylpropanoate

C17H19NO2 — CID 15049499

IUPAC(4-phenylanilino) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H19NO2/c1-17(2,3)16(19)20-18-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,18H,1-3H3
InChIKeyLWWBXIKGLAORBQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.27
Rot. Bonds3

About (4-phenylanilino) 2,2-dimethylpropanoate

(4-phenylanilino) 2,2-dimethylpropanoate (PubChem CID 15049499) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (4-phenylanilino) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-phenylanilino) 2,2-dimethylpropanoate
PubChem CID15049499
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(4-phenylanilino) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H19NO2/c1-17(2,3)16(19)20-18-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,18H,1-3H3
InChIKeyLWWBXIKGLAORBQ-UHFFFAOYSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-phenylanilino) 2,2-dimethylpropanoate?
The IUPAC name of (4-phenylanilino) 2,2-dimethylpropanoate (CID 15049499) is (4-phenylanilino) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-phenylanilino) 2,2-dimethylpropanoate?
The canonical SMILES for (4-phenylanilino) 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylanilino) 2,2-dimethylpropanoate?
The InChIKey is LWWBXIKGLAORBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-17(2,3)16(19)20-18-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,18H,1-3H3.
What are the key properties of (4-phenylanilino) 2,2-dimethylpropanoate?
(4-phenylanilino) 2,2-dimethylpropanoate has a molecular weight of 269.34 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylanilino) 2,2-dimethylpropanoate is sourced from PubChem (CID 15049499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).