2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate

C10H20N2O3 — CID 139836408

IUPAC2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate
SMILESC=C(C)C(=O)[N+](C)(C)CCN.CC(=O)[O-]
InChIInChI=1S/C8H17N2O.C2H4O2/c1-7(2)8(11)10(3,4)6-5-9;1-2(3)4/h1,5-6,9H2,2-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyKXPZTVDOHBLPPI-UHFFFAOYSA-M
MW216.28 g/mol
LogP-1.12
Rot. Bonds3

About 2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate

2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate (PubChem CID 139836408) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate.

Molecular Properties

Compound Name2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate
PubChem CID139836408
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate
SMILESC=C(C)C(=O)[N+](C)(C)CCN.CC(=O)[O-]
InChIInChI=1S/C8H17N2O.C2H4O2/c1-7(2)8(11)10(3,4)6-5-9;1-2(3)4/h1,5-6,9H2,2-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyKXPZTVDOHBLPPI-UHFFFAOYSA-M
XLogP-1.12
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate?
The IUPAC name of 2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate (CID 139836408) is 2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate.
What is the SMILES notation for 2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate?
The canonical SMILES for 2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate is C=C(C)C(=O)[N+](C)(C)CCN.CC(=O)[O-].
What is the InChIKey of 2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate?
The InChIKey is KXPZTVDOHBLPPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2O.C2H4O2/c1-7(2)8(11)10(3,4)6-5-9;1-2(3)4/h1,5-6,9H2,2-4H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate?
2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate has a molecular weight of 216.28 g/mol, XLogP of -1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-dimethyl-(2-methylprop-2-enoyl)azanium acetate is sourced from PubChem (CID 139836408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).