Diethylenetriamine

C4H13N3 — CID 8111

IUPACN'-(2-aminoethyl)ethane-1,2-diamine
SMILESC(CNCCN)N
InChIInChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
InChIKeyRPNUMPOLZDHAAY-UHFFFAOYSA-N
MW103.17 g/mol
LogP-2.10
Rot. Bonds4

About Diethylenetriamine

Diethylenetriamine (PubChem CID 8111) has the molecular formula C4H13N3 and a molecular weight of 103.17 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameDiethylenetriamine
PubChem CID8111
Molecular FormulaC4H13N3
Molecular Weight103.17 g/mol
Exact Mass103.11
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine
SMILESC(CNCCN)N
InChIInChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
InChIKeyRPNUMPOLZDHAAY-UHFFFAOYSA-N
XLogP-2.10
TPSA64.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms7
Complexity26

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.17
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Piperazine
CID 4837
Triethylenetetramine
CID 5565
Tetraethylenepentamine
CID 8197
Trientine Hydrochloride
CID 71433
Aminoethylpiperazine
CID 8795
Piperazine, hydrochloride (1:?)
CID 82044
Colestipol Hydrochloride
CID 3084661
1,4,7,10-Tetraazacyclododecane
CID 64963
Triethylethylenediamine
CID 66040
Pentaethylenehexamine
CID 19990
1,4,7-Triazacyclononane
CID 188318
N,N'-Dimethylethylenediamine
CID 8070

Frequently Asked Questions

What is the IUPAC name of Diethylenetriamine?
The IUPAC name of Diethylenetriamine (CID 8111) is N'-(2-aminoethyl)ethane-1,2-diamine.
What is the SMILES notation for Diethylenetriamine?
The canonical SMILES for Diethylenetriamine is C(CNCCN)N.
What is the InChIKey of Diethylenetriamine?
The InChIKey is RPNUMPOLZDHAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2.
What are the key properties of Diethylenetriamine?
Diethylenetriamine has a molecular weight of 103.17 g/mol, XLogP of -2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Diethylenetriamine is sourced from PubChem (CID 8111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).