tert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate

C9H20N4O2 — CID 15308298

IUPACtert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(N)=N/CCCN
InChIInChI=1S/C9H20N4O2/c1-9(2,3)15-8(14)13-7(11)12-6-4-5-10/h4-6,10H2,1-3H3,(H3,11,12,13,14)
InChIKeyIMLCWHLPMKBUSP-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.17
Rot. Bonds3

About tert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate

tert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate (PubChem CID 15308298) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is tert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
PubChem CID15308298
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Nametert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(N)=N/CCCN
InChIInChI=1S/C9H20N4O2/c1-9(2,3)15-8(14)13-7(11)12-6-4-5-10/h4-6,10H2,1-3H3,(H3,11,12,13,14)
InChIKeyIMLCWHLPMKBUSP-UHFFFAOYSA-N
XLogP0.17
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
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 ≤ 104

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-[N'-(3-aminopropyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate (CID 15308298) is tert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(N)=N/CCCN.
What is the InChIKey of tert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate?
The InChIKey is IMLCWHLPMKBUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-9(2,3)15-8(14)13-7(11)12-6-4-5-10/h4-6,10H2,1-3H3,(H3,11,12,13,14).
What are the key properties of tert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate?
tert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate has a molecular weight of 216.28 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate is sourced from PubChem (CID 15308298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).