2,2,2-triaminoethyl propanoate

C5H13N3O2 — CID 163440168

IUPAC2,2,2-triaminoethyl propanoate
SMILESCCC(=O)OCC(N)(N)N
InChIInChI=1S/C5H13N3O2/c1-2-4(9)10-3-5(6,7)8/h2-3,6-8H2,1H3
InChIKeyAXVQYBBBJNCUBK-UHFFFAOYSA-N
MW147.18 g/mol
LogP-1.53
Rot. Bonds3

About 2,2,2-triaminoethyl propanoate

2,2,2-triaminoethyl propanoate (PubChem CID 163440168) has the molecular formula C5H13N3O2 and a molecular weight of 147.18 g/mol. Its IUPAC name is 2,2,2-triaminoethyl propanoate.

Molecular Properties

Compound Name2,2,2-triaminoethyl propanoate
PubChem CID163440168
Molecular FormulaC5H13N3O2
Molecular Weight147.18 g/mol
Exact Mass147.10
IUPAC Name2,2,2-triaminoethyl propanoate
SMILESCCC(=O)OCC(N)(N)N
InChIInChI=1S/C5H13N3O2/c1-2-4(9)10-3-5(6,7)8/h2-3,6-8H2,1H3
InChIKeyAXVQYBBBJNCUBK-UHFFFAOYSA-N
XLogP-1.53
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
CID 174658877
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate
CID 174818490
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
(3-acetyloxy-2,2-dimethylpropyl) propanoate
CID 20633683
[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
CID 87346259
ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
silylmethyl propanoate
CID 152513576
ethyl propanoate;tin(2+);dichloride
CID 171374953

Frequently Asked Questions

What is the IUPAC name of 2,2,2-triaminoethyl propanoate?
The IUPAC name of 2,2,2-triaminoethyl propanoate (CID 163440168) is 2,2,2-triaminoethyl propanoate.
What is the SMILES notation for 2,2,2-triaminoethyl propanoate?
The canonical SMILES for 2,2,2-triaminoethyl propanoate is CCC(=O)OCC(N)(N)N.
What is the InChIKey of 2,2,2-triaminoethyl propanoate?
The InChIKey is AXVQYBBBJNCUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O2/c1-2-4(9)10-3-5(6,7)8/h2-3,6-8H2,1H3.
What are the key properties of 2,2,2-triaminoethyl propanoate?
2,2,2-triaminoethyl propanoate has a molecular weight of 147.18 g/mol, XLogP of -1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-triaminoethyl propanoate is sourced from PubChem (CID 163440168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).