tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate

C8H18N4O2 — CID 12715882

IUPACtert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN=C(N)N
InChIInChI=1S/C8H18N4O2/c1-8(2,3)14-7(13)12-5-4-11-6(9)10/h4-5H2,1-3H3,(H,12,13)(H4,9,10,11)
InChIKeyIPJRCLWNTDYOAF-UHFFFAOYSA-N
MW202.26 g/mol
LogP-0.22
Rot. Bonds3

About tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate

tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate (PubChem CID 12715882) has the molecular formula C8H18N4O2 and a molecular weight of 202.26 g/mol. Its IUPAC name is tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate
PubChem CID12715882
Molecular FormulaC8H18N4O2
Molecular Weight202.26 g/mol
Exact Mass202.14
IUPAC Nametert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN=C(N)N
InChIInChI=1S/C8H18N4O2/c1-8(2,3)14-7(13)12-5-4-11-6(9)10/h4-5H2,1-3H3,(H,12,13)(H4,9,10,11)
InChIKeyIPJRCLWNTDYOAF-UHFFFAOYSA-N
XLogP-0.22
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 5-0.22
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate (CID 12715882) is tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCN=C(N)N.
What is the InChIKey of tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate?
The InChIKey is IPJRCLWNTDYOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O2/c1-8(2,3)14-7(13)12-5-4-11-6(9)10/h4-5H2,1-3H3,(H,12,13)(H4,9,10,11).
What are the key properties of tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate?
tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate has a molecular weight of 202.26 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate is sourced from PubChem (CID 12715882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).