methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide

C12H26IN3O2 — CID 111029119

IUPACmethyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
SMILESCOC(=O)CCCCC/N=C(\N)NC(C)(C)C.I
InChIInChI=1S/C12H25N3O2.HI/c1-12(2,3)15-11(13)14-9-7-5-6-8-10(16)17-4;/h5-9H2,1-4H3,(H3,13,14,15);1H
InChIKeyQMJNJYIXTASYOP-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.04
Rot. Bonds6

About methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide

methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide (PubChem CID 111029119) has the molecular formula C12H26IN3O2 and a molecular weight of 371.26 g/mol. Its IUPAC name is methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
PubChem CID111029119
Molecular FormulaC12H26IN3O2
Molecular Weight371.26 g/mol
Exact Mass371.11
IUPAC Namemethyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
SMILESCOC(=O)CCCCC/N=C(\N)NC(C)(C)C.I
InChIInChI=1S/C12H25N3O2.HI/c1-12(2,3)15-11(13)14-9-7-5-6-8-10(16)17-4;/h5-9H2,1-4H3,(H3,13,14,15);1H
InChIKeyQMJNJYIXTASYOP-UHFFFAOYSA-N
XLogP2.04
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111040535
ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111072905
1-tert-butyl-2-(5-methoxypentyl)guanidine
CID 103646401
methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
CID 110965081
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide
CID 111084886
methyl 5-[[amino-(cyclopropylamino)methylidene]amino]pentanoate
CID 110930156
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide
CID 111040562

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide (CID 111029119) is methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide is COC(=O)CCCCC/N=C(\N)NC(C)(C)C.I.
What is the InChIKey of methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide?
The InChIKey is QMJNJYIXTASYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2.HI/c1-12(2,3)15-11(13)14-9-7-5-6-8-10(16)17-4;/h5-9H2,1-4H3,(H3,13,14,15);1H.
What are the key properties of methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide?
methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide has a molecular weight of 371.26 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111029119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).