tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate

C10H21N3O2 — CID 158488177

IUPACtert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
SMILESC/C(N)=N\CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H21N3O2/c1-8(11)12-6-5-7-13-9(14)15-10(2,3)4/h5-7H2,1-4H3,(H2,11,12)(H,13,14)
InChIKeyFZIMQHUDJCSGKG-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.28
Rot. Bonds4

About tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate

tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate (PubChem CID 158488177) has the molecular formula C10H21N3O2 and a molecular weight of 215.30 g/mol. Its IUPAC name is tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
PubChem CID158488177
Molecular FormulaC10H21N3O2
Molecular Weight215.30 g/mol
Exact Mass215.16
IUPAC Nametert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
SMILESC/C(N)=N\CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H21N3O2/c1-8(11)12-6-5-7-13-9(14)15-10(2,3)4/h5-7H2,1-4H3,(H2,11,12)(H,13,14)
InChIKeyFZIMQHUDJCSGKG-UHFFFAOYSA-N
XLogP1.28
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.28
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-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
methyl N-[2-(1-aminoethylideneamino)ethyl]carbamate
CID 88915683
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine
CID 158640950
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate
CID 101236265
tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide
CID 110027000
tert-butyl N-(4-methylsulfinylbutyl)carbamate
CID 176958656
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate (CID 158488177) is tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate is C/C(N)=N\CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate?
The InChIKey is FZIMQHUDJCSGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2/c1-8(11)12-6-5-7-13-9(14)15-10(2,3)4/h5-7H2,1-4H3,(H2,11,12)(H,13,14).
What are the key properties of tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate?
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate has a molecular weight of 215.30 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate is sourced from PubChem (CID 158488177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).