tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide

C15H33IN4O2 — CID 111757746

IUPACtert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC(C)(C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C15H32N4O2.HI/c1-11(2)8-9-17-12(16)18-10-15(6,7)19-13(20)21-14(3,4)5;/h11H,8-10H2,1-7H3,(H,19,20)(H3,16,17,18);1H
InChIKeyPFWDKMFBNCPZPI-UHFFFAOYSA-N
MW428.36 g/mol
LogP2.86
Rot. Bonds6

About tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide

tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (PubChem CID 111757746) has the molecular formula C15H33IN4O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
PubChem CID111757746
Molecular FormulaC15H33IN4O2
Molecular Weight428.36 g/mol
Exact Mass428.16
IUPAC Nametert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC(C)(C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C15H32N4O2.HI/c1-11(2)8-9-17-12(16)18-10-15(6,7)19-13(20)21-14(3,4)5;/h11H,8-10H2,1-7H3,(H,19,20)(H3,16,17,18);1H
InChIKeyPFWDKMFBNCPZPI-UHFFFAOYSA-N
XLogP2.86
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 52.86
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[amino-(tert-butylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate
CID 111757731
tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 111811339
tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate
CID 108864561
tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111757740
tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111757718
tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111772583
2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111818207
2-[[amino-(3-methylbutylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111032129
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate
CID 81344613
tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111204105
tert-butyl N-[4-methyl-2-(5-methylhexan-2-ylamino)pentyl]carbamate
CID 107252263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (CID 111757746) is tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is CC(C)CCN/C(N)=N/CC(C)(C)NC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The InChIKey is PFWDKMFBNCPZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2.HI/c1-11(2)8-9-17-12(16)18-10-15(6,7)19-13(20)21-14(3,4)5;/h11H,8-10H2,1-7H3,(H,19,20)(H3,16,17,18);1H.
What are the key properties of tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[amino-(3-methylbutylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111757746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).