tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate

C9H20N4O2 — CID 15311263

IUPACtert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN=C(N)N
InChIInChI=1S/C9H20N4O2/c1-9(2,3)15-8(14)13-6-4-5-12-7(10)11/h4-6H2,1-3H3,(H,13,14)(H4,10,11,12)
InChIKeyQHIGQATVSUIJFN-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.17
Rot. Bonds4

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

tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate (PubChem CID 15311263) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
PubChem CID15311263
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Nametert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN=C(N)N
InChIInChI=1S/C9H20N4O2/c1-9(2,3)15-8(14)13-6-4-5-12-7(10)11/h4-6H2,1-3H3,(H,13,14)(H4,10,11,12)
InChIKeyQHIGQATVSUIJFN-UHFFFAOYSA-N
XLogP0.17
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.17
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'}

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Related Compounds

tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine
CID 158640950
tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate
CID 101236265
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
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-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide
CID 110027000
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate
CID 178120004
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-(diaminomethylideneamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate (CID 15311263) is tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCN=C(N)N.
What is the InChIKey of tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate?
The InChIKey is QHIGQATVSUIJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-9(2,3)15-8(14)13-6-4-5-12-7(10)11/h4-6H2,1-3H3,(H,13,14)(H4,10,11,12).
What are the key properties of tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate?
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate has a molecular weight of 216.28 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate is sourced from PubChem (CID 15311263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).