2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid

C16H23NO2 — CID 117042600

IUPAC2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid
SMILESCc1cc(C(C)(C)C)ccc1N(C)C1CC1C(=O)O
InChIInChI=1S/C16H23NO2/c1-10-8-11(16(2,3)4)6-7-13(10)17(5)14-9-12(14)15(18)19/h6-8,12,14H,9H2,1-5H3,(H,18,19)
InChIKeyJZGYVRRVIUKJAQ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.20
Rot. Bonds3

About 2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid

2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid (PubChem CID 117042600) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid
PubChem CID117042600
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid
SMILESCc1cc(C(C)(C)C)ccc1N(C)C1CC1C(=O)O
InChIInChI=1S/C16H23NO2/c1-10-8-11(16(2,3)4)6-7-13(10)17(5)14-9-12(14)15(18)19/h6-8,12,14H,9H2,1-5H3,(H,18,19)
InChIKeyJZGYVRRVIUKJAQ-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid (CID 117042600) is 2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid is Cc1cc(C(C)(C)C)ccc1N(C)C1CC1C(=O)O.
What is the InChIKey of 2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid?
The InChIKey is JZGYVRRVIUKJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-10-8-11(16(2,3)4)6-7-13(10)17(5)14-9-12(14)15(18)19/h6-8,12,14H,9H2,1-5H3,(H,18,19).
What are the key properties of 2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid?
2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N,2-dimethylanilino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117042600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).