2-[2-(diethylamino)ethylazaniumyl]acetate

C8H18N2O2 — CID 28897496

IUPAC2-[2-(diethylamino)ethylazaniumyl]acetate
SMILESCCN(CC)CC[NH2+]CC(=O)[O-]
InChIInChI=1S/C8H18N2O2/c1-3-10(4-2)6-5-9-7-8(11)12/h9H,3-7H2,1-2H3,(H,11,12)
InChIKeyNNQSCFRKXRXDIG-UHFFFAOYSA-N
MW174.24 g/mol
LogP-2.36
Rot. Bonds7

About 2-[2-(diethylamino)ethylazaniumyl]acetate

2-[2-(diethylamino)ethylazaniumyl]acetate (PubChem CID 28897496) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylazaniumyl]acetate
PubChem CID28897496
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name2-[2-(diethylamino)ethylazaniumyl]acetate
SMILESCCN(CC)CC[NH2+]CC(=O)[O-]
InChIInChI=1S/C8H18N2O2/c1-3-10(4-2)6-5-9-7-8(11)12/h9H,3-7H2,1-2H3,(H,11,12)
InChIKeyNNQSCFRKXRXDIG-UHFFFAOYSA-N
XLogP-2.36
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(diethylamino)ethylazaniumyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethylethanamine;methanol;acetate
CID 19101833
cadmium(2+);2-(diethylamino)ethanethiol;diacetate
CID 157171436
4-(diethylamino)butanoate;dihydrochloride
CID 21450375
N,N-diethylethanamine;3-oxobutanoate
CID 19857191
N,N-diethylethanamine;2-methylprop-2-enoate;acetate
CID 23047096
[amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate
CID 135506204
(E)-5-(diethylamino)-2-methylpent-2-enoate
CID 23330271
N',N'-diethylethane-1,2-diamine;gold(1+);2-methylpropanoate
CID 87289992
3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate
CID 58454944
3-(diethylamino)propanoyl fluoride
CID 139607789
propanoate;uranium(4+)
CID 51035197
copper(1+);propanoate
CID 22149607

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylazaniumyl]acetate?
The IUPAC name of 2-[2-(diethylamino)ethylazaniumyl]acetate (CID 28897496) is 2-[2-(diethylamino)ethylazaniumyl]acetate.
What is the SMILES notation for 2-[2-(diethylamino)ethylazaniumyl]acetate?
The canonical SMILES for 2-[2-(diethylamino)ethylazaniumyl]acetate is CCN(CC)CC[NH2+]CC(=O)[O-].
What is the InChIKey of 2-[2-(diethylamino)ethylazaniumyl]acetate?
The InChIKey is NNQSCFRKXRXDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-3-10(4-2)6-5-9-7-8(11)12/h9H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 2-[2-(diethylamino)ethylazaniumyl]acetate?
2-[2-(diethylamino)ethylazaniumyl]acetate has a molecular weight of 174.24 g/mol, XLogP of -2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylazaniumyl]acetate is sourced from PubChem (CID 28897496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).