1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate

C4H16N4O — CID 87385834

IUPAC1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate
SMILESNCCNC(N)CN.O
InChIInChI=1S/C4H14N4.H2O/c5-1-2-8-4(7)3-6;/h4,8H,1-3,5-7H2;1H2
InChIKeyBDEJMDNGBWAKGJ-UHFFFAOYSA-N
MW136.20 g/mol
LogP-3.05
Rot. Bonds4

About 1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate

1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate (PubChem CID 87385834) has the molecular formula C4H16N4O and a molecular weight of 136.20 g/mol. Its IUPAC name is 1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate.

Molecular Properties

Compound Name1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate
PubChem CID87385834
Molecular FormulaC4H16N4O
Molecular Weight136.20 g/mol
Exact Mass136.13
IUPAC Name1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate
SMILESNCCNC(N)CN.O
InChIInChI=1S/C4H14N4.H2O/c5-1-2-8-4(7)3-6;/h4,8H,1-3,5-7H2;1H2
InChIKeyBDEJMDNGBWAKGJ-UHFFFAOYSA-N
XLogP-3.05
TPSA121.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 5-3.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium;1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydride
CID 174670216
1-N'-decylethane-1,1,2-triamine
CID 57125344
N'-(1-iodoethyl)ethane-1,2-diamine
CID 89021038
1-N'-(6-aminohexyl)hexane-1,1,6-triamine
CID 123601298
1-amino-2-(2-aminoethylamino)propane-1,3-diol
CID 91174752
(1S)-1-(2-aminoethylamino)propane-1,2-diol
CID 174340502
N'-butan-2-ylethane-1,2-diamine;ethane
CID 142992990
1-N,1-N'-bis(2-aminoethyl)butane-1,1-diamine
CID 141030992
CID 172753617
CID 172753617
N'-(1,1-difluoropropan-2-yl)ethane-1,2-diamine
CID 102869079
N'-ethylethane-1,2-diamine;1-N'-ethylpropane-1,1-diamine
CID 87673451
1-N'-(3-aminopropyl)but-3-ene-1,1-diamine
CID 89404762

Frequently Asked Questions

What is the IUPAC name of 1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate?
The IUPAC name of 1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate (CID 87385834) is 1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate.
What is the SMILES notation for 1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate?
The canonical SMILES for 1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate is NCCNC(N)CN.O.
What is the InChIKey of 1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate?
The InChIKey is BDEJMDNGBWAKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H14N4.H2O/c5-1-2-8-4(7)3-6;/h4,8H,1-3,5-7H2;1H2.
What are the key properties of 1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate?
1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate has a molecular weight of 136.20 g/mol, XLogP of -3.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(2-aminoethyl)ethane-1,1,2-triamine;hydrate is sourced from PubChem (CID 87385834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).