tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide

C14H31IN4O2 — CID 110026948

IUPACtert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C14H30N4O2.HI/c1-13(2,3)18-11(15)16-9-7-8-10-17-12(19)20-14(4,5)6;/h7-10H2,1-6H3,(H,17,19)(H3,15,16,18);1H
InChIKeyVGYXEFOVIQDCLE-UHFFFAOYSA-N
MW414.33 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide

tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide (PubChem CID 110026948) has the molecular formula C14H31IN4O2 and a molecular weight of 414.33 g/mol. Its IUPAC name is tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
PubChem CID110026948
Molecular FormulaC14H31IN4O2
Molecular Weight414.33 g/mol
Exact Mass414.15
IUPAC Nametert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C14H30N4O2.HI/c1-13(2,3)18-11(15)16-9-7-8-10-17-12(19)20-14(4,5)6;/h7-10H2,1-6H3,(H,17,19)(H3,15,16,18);1H
InChIKeyVGYXEFOVIQDCLE-UHFFFAOYSA-N
XLogP2.61
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.61
H-Bond Donors ≤ 53
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

tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
CID 110026726
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110027006
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide
CID 110027000
tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026934
tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide
CID 110027020
tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate
CID 101236265
methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
CID 111029119
tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
CID 110026996

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide (CID 110026948) is tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide is CC(C)(C)N/C(N)=N/CCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide?
The InChIKey is VGYXEFOVIQDCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2.HI/c1-13(2,3)18-11(15)16-9-7-8-10-17-12(19)20-14(4,5)6;/h7-10H2,1-6H3,(H,17,19)(H3,15,16,18);1H.
What are the key properties of tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide?
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide has a molecular weight of 414.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide is sourced from PubChem (CID 110026948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).