N'-(2-isocyanoethyl)ethane-1,2-diamine

C5H11N3 — CID 22889458

IUPACN'-(2-isocyanoethyl)ethane-1,2-diamine
SMILES[C-]#[N+]CCNCCN
InChIInChI=1S/C5H11N3/c1-7-4-5-8-3-2-6/h8H,2-6H2
InChIKeyKSJJTPHHIQKVPZ-UHFFFAOYSA-N
MW113.16 g/mol
LogP-0.55
Rot. Bonds4

About N'-(2-isocyanoethyl)ethane-1,2-diamine

N'-(2-isocyanoethyl)ethane-1,2-diamine (PubChem CID 22889458) has the molecular formula C5H11N3 and a molecular weight of 113.16 g/mol. Its IUPAC name is N'-(2-isocyanoethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-isocyanoethyl)ethane-1,2-diamine
PubChem CID22889458
Molecular FormulaC5H11N3
Molecular Weight113.16 g/mol
Exact Mass113.10
IUPAC NameN'-(2-isocyanoethyl)ethane-1,2-diamine
SMILES[C-]#[N+]CCNCCN
InChIInChI=1S/C5H11N3/c1-7-4-5-8-3-2-6/h8H,2-6H2
InChIKeyKSJJTPHHIQKVPZ-UHFFFAOYSA-N
XLogP-0.55
TPSA42.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Piperazine
CID 4837
Triethylenetetramine
CID 5565
Diethylenetriamine
CID 8111
Tetraethylenepentamine
CID 8197
N-(2-aminoethyl)-1,3-propanediamine
CID 26091
Pentaethylenehexamine
CID 19990
1,4,7,10-Tetraazacyclododecane
CID 64963
1,4,7-Triazacyclononane
CID 188318
N,N'-Dimethylethylenediamine
CID 8070
1,2-Ethanediamine, N1,N1-diethyl-N2-methyl-
CID 66034
N-Ethylethylenediamine
CID 66071
1-Propylethylenediamine
CID 66073

Frequently Asked Questions

What is the IUPAC name of N'-(2-isocyanoethyl)ethane-1,2-diamine?
The IUPAC name of N'-(2-isocyanoethyl)ethane-1,2-diamine (CID 22889458) is N'-(2-isocyanoethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2-isocyanoethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(2-isocyanoethyl)ethane-1,2-diamine is [C-]#[N+]CCNCCN.
What is the InChIKey of N'-(2-isocyanoethyl)ethane-1,2-diamine?
The InChIKey is KSJJTPHHIQKVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3/c1-7-4-5-8-3-2-6/h8H,2-6H2.
What are the key properties of N'-(2-isocyanoethyl)ethane-1,2-diamine?
N'-(2-isocyanoethyl)ethane-1,2-diamine has a molecular weight of 113.16 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-isocyanoethyl)ethane-1,2-diamine is sourced from PubChem (CID 22889458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).