tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate

C16H34N4O2 — CID 111757891

IUPACtert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(C/N=C(\N)NC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O2/c1-9-16(10-2,20-13(21)22-15(6,7)8)11-18-12(17)19-14(3,4)5/h9-11H2,1-8H3,(H,20,21)(H3,17,18,19)
InChIKeyJGUOAWNMHOWNQJ-UHFFFAOYSA-N
MW314.47 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate

tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate (PubChem CID 111757891) has the molecular formula C16H34N4O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
PubChem CID111757891
Molecular FormulaC16H34N4O2
Molecular Weight314.47 g/mol
Exact Mass314.27
IUPAC Nametert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(C/N=C(\N)NC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O2/c1-9-16(10-2,20-13(21)22-15(6,7)8)11-18-12(17)19-14(3,4)5/h9-11H2,1-8H3,(H,20,21)(H3,17,18,19)
InChIKeyJGUOAWNMHOWNQJ-UHFFFAOYSA-N
XLogP2.77
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.77
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate (CID 111757891) is tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate is CCC(CC)(C/N=C(\N)NC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate?
The InChIKey is JGUOAWNMHOWNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2/c1-9-16(10-2,20-13(21)22-15(6,7)8)11-18-12(17)19-14(3,4)5/h9-11H2,1-8H3,(H,20,21)(H3,17,18,19).
What are the key properties of tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate?
tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate has a molecular weight of 314.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate is sourced from PubChem (CID 111757891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).