tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate

C18H29N3O2 — CID 111816182

IUPACtert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
SMILESCc1cccc(N/C(N)=N/CCCCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H29N3O2/c1-14-9-8-10-15(13-14)21-17(19)20-12-7-5-6-11-16(22)23-18(2,3)4/h8-10,13H,5-7,11-12H2,1-4H3,(H3,19,20,21)
InChIKeyIRHHZPKKRDVCFF-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.62
Rot. Bonds7

About tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate

tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate (PubChem CID 111816182) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
PubChem CID111816182
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
SMILESCc1cccc(N/C(N)=N/CCCCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H29N3O2/c1-14-9-8-10-15(13-14)21-17(19)20-12-7-5-6-11-16(22)23-18(2,3)4/h8-10,13H,5-7,11-12H2,1-4H3,(H3,19,20,21)
InChIKeyIRHHZPKKRDVCFF-UHFFFAOYSA-N
XLogP3.62
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[[amino-(3,5-dimethylanilino)methylidene]amino]hexanoate;hydroiodide
CID 111816209
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
CID 111811354
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
CID 111464797
tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate
CID 111811346
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
CID 111086133
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate?
The IUPAC name of tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate (CID 111816182) is tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate.
What is the SMILES notation for tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate?
The canonical SMILES for tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate is Cc1cccc(N/C(N)=N/CCCCCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate?
The InChIKey is IRHHZPKKRDVCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14-9-8-10-15(13-14)21-17(19)20-12-7-5-6-11-16(22)23-18(2,3)4/h8-10,13H,5-7,11-12H2,1-4H3,(H3,19,20,21).
What are the key properties of tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate?
tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate has a molecular weight of 319.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate is sourced from PubChem (CID 111816182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).