tert-butyl N-anilinocarbamate

C11H16N2O2 — CID 3729801

IUPACtert-butyl N-anilinocarbamate
SMILESCC(C)(C)OC(=O)NNc1ccccc1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-12-9-7-5-4-6-8-9/h4-8,12H,1-3H3,(H,13,14)
InChIKeyPYEQNXVGJRAEIG-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl N-anilinocarbamate

tert-butyl N-anilinocarbamate (PubChem CID 3729801) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is tert-butyl N-anilinocarbamate.

Molecular Properties

Compound Nametert-butyl N-anilinocarbamate
PubChem CID3729801
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nametert-butyl N-anilinocarbamate
SMILESCC(C)(C)OC(=O)NNc1ccccc1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-12-9-7-5-4-6-8-9/h4-8,12H,1-3H3,(H,13,14)
InChIKeyPYEQNXVGJRAEIG-UHFFFAOYSA-N
XLogP2.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-anilinocarbamate 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 tert-butyl N-anilinocarbamate?
The IUPAC name of tert-butyl N-anilinocarbamate (CID 3729801) is tert-butyl N-anilinocarbamate.
What is the SMILES notation for tert-butyl N-anilinocarbamate?
The canonical SMILES for tert-butyl N-anilinocarbamate is CC(C)(C)OC(=O)NNc1ccccc1.
What is the InChIKey of tert-butyl N-anilinocarbamate?
The InChIKey is PYEQNXVGJRAEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-12-9-7-5-4-6-8-9/h4-8,12H,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-anilinocarbamate?
tert-butyl N-anilinocarbamate has a molecular weight of 208.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-anilinocarbamate is sourced from PubChem (CID 3729801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).