tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate

C14H21N3O2 — CID 111464797

IUPACtert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
SMILESCC(C)(C)OC(=O)CC/N=C(\N)Nc1ccccc1
InChIInChI=1S/C14H21N3O2/c1-14(2,3)19-12(18)9-10-16-13(15)17-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H3,15,16,17)
InChIKeyWUUJYTGUJOSIMT-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.14
Rot. Bonds4

About tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate

tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate (PubChem CID 111464797) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
PubChem CID111464797
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Nametert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
SMILESCC(C)(C)OC(=O)CC/N=C(\N)Nc1ccccc1
InChIInChI=1S/C14H21N3O2/c1-14(2,3)19-12(18)9-10-16-13(15)17-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H3,15,16,17)
InChIKeyWUUJYTGUJOSIMT-UHFFFAOYSA-N
XLogP2.14
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
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'}

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Related Compounds

tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
CID 110026726
tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
CID 111816182
tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
CID 111811354
tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide
CID 111804941
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111118023
tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110927390
3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913325
tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate
CID 111811346
tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
CID 111816209
2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
CID 111123503
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate?
The IUPAC name of tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate (CID 111464797) is tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate is CC(C)(C)OC(=O)CC/N=C(\N)Nc1ccccc1.
What is the InChIKey of tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate?
The InChIKey is WUUJYTGUJOSIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2,3)19-12(18)9-10-16-13(15)17-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H3,15,16,17).
What are the key properties of tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate?
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate has a molecular weight of 263.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate is sourced from PubChem (CID 111464797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).