tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate

C13H28N4O2 — CID 111044690

IUPACtert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate
SMILESCCN(CC)/C(N)=N/CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H28N4O2/c1-6-17(7-2)11(14)15-9-8-10-16-12(18)19-13(3,4)5/h6-10H2,1-5H3,(H2,14,15)(H,16,18)
InChIKeyNRGVGAMJBLPTAY-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.56
Rot. Bonds6

About tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate (PubChem CID 111044690) has the molecular formula C13H28N4O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate
PubChem CID111044690
Molecular FormulaC13H28N4O2
Molecular Weight272.39 g/mol
Exact Mass272.22
IUPAC Nametert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate
SMILESCCN(CC)/C(N)=N/CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H28N4O2/c1-6-17(7-2)11(14)15-9-8-10-16-12(18)19-13(3,4)5/h6-10H2,1-5H3,(H2,14,15)(H,16,18)
InChIKeyNRGVGAMJBLPTAY-UHFFFAOYSA-N
XLogP1.56
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.56
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 N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate
CID 10512203
tert-butyl 2-amino-5,6-dihydropyrimidine-1(4H)-carboxylate
CID 45089505
tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate
CID 11694555
tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109471603
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
CID 109473991
tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109474150
tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate
CID 109474151
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 109474615
tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885119
tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885502
tert-butyl N-[2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885503
tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111887186

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate (CID 111044690) is tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate is CCN(CC)/C(N)=N/CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate?
The InChIKey is NRGVGAMJBLPTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2/c1-6-17(7-2)11(14)15-9-8-10-16-12(18)19-13(3,4)5/h6-10H2,1-5H3,(H2,14,15)(H,16,18).
What are the key properties of tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate has a molecular weight of 272.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate is sourced from PubChem (CID 111044690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).