tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate

C13H19N3O2 — CID 50998868

IUPACtert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate
SMILESCc1ccc(/C(N)=N/NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19N3O2/c1-9-5-7-10(8-6-9)11(14)15-16-12(17)18-13(2,3)4/h5-8H,1-4H3,(H2,14,15)(H,16,17)
InChIKeyWDMAMVLFOMHSDE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate

tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate (PubChem CID 50998868) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate
PubChem CID50998868
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate
SMILESCc1ccc(/C(N)=N/NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19N3O2/c1-9-5-7-10(8-6-9)11(14)15-16-12(17)18-13(2,3)4/h5-8H,1-4H3,(H2,14,15)(H,16,17)
InChIKeyWDMAMVLFOMHSDE-UHFFFAOYSA-N
XLogP2.14
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate (CID 50998868) is tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate is Cc1ccc(/C(N)=N/NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate?
The InChIKey is WDMAMVLFOMHSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-5-7-10(8-6-9)11(14)15-16-12(17)18-13(2,3)4/h5-8H,1-4H3,(H2,14,15)(H,16,17).
What are the key properties of tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate?
tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate is sourced from PubChem (CID 50998868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).