2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate

C13H28N3O5+ — CID 166562595

IUPAC2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate
SMILES[CH2+]C(C)(C)OC(=O)CC(OCCN)(OCCN)OCCN
InChIInChI=1S/C13H28N3O5/c1-12(2,3)21-11(17)10-13(18-7-4-14,19-8-5-15)20-9-6-16/h1,4-10,14-16H2,2-3H3/q+1
InChIKeyWXNLGRHKERESDO-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.89
Rot. Bonds12

About 2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate

2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate (PubChem CID 166562595) has the molecular formula C13H28N3O5+ and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate.

Molecular Properties

Compound Name2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate
PubChem CID166562595
Molecular FormulaC13H28N3O5+
Molecular Weight306.38 g/mol
Exact Mass306.20
IUPAC Name2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate
SMILES[CH2+]C(C)(C)OC(=O)CC(OCCN)(OCCN)OCCN
InChIInChI=1S/C13H28N3O5/c1-12(2,3)21-11(17)10-13(18-7-4-14,19-8-5-15)20-9-6-16/h1,4-10,14-16H2,2-3H3/q+1
InChIKeyWXNLGRHKERESDO-UHFFFAOYSA-N
XLogP-0.89
TPSA132.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate?
The IUPAC name of 2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate (CID 166562595) is 2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate.
What is the SMILES notation for 2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate?
The canonical SMILES for 2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate is [CH2+]C(C)(C)OC(=O)CC(OCCN)(OCCN)OCCN.
What is the InChIKey of 2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate?
The InChIKey is WXNLGRHKERESDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N3O5/c1-12(2,3)21-11(17)10-13(18-7-4-14,19-8-5-15)20-9-6-16/h1,4-10,14-16H2,2-3H3/q+1.
What are the key properties of 2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate?
2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate has a molecular weight of 306.38 g/mol, XLogP of -0.89, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-2-yl 3,3,3-tris(2-aminoethoxy)propanoate is sourced from PubChem (CID 166562595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).