(E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine

C17H25NO6 — CID 6447637

IUPAC(E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine
SMILESCCOc1ccccc1OCC(C)CNC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H21NO2.C4H4O4/c1-4-15-12-7-5-6-8-13(12)16-10-11(2)9-14-3;5-3(6)1-2-4(7)8/h5-8,11,14H,4,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFXBDZRKQQSIOAR-WLHGVMLRSA-N
MW339.39 g/mol
LogP2.03
Rot. Bonds9

About (E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine

(E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine (PubChem CID 6447637) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine
PubChem CID6447637
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name(E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine
SMILESCCOc1ccccc1OCC(C)CNC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H21NO2.C4H4O4/c1-4-15-12-7-5-6-8-13(12)16-10-11(2)9-14-3;5-3(6)1-2-4(7)8/h5-8,11,14H,4,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFXBDZRKQQSIOAR-WLHGVMLRSA-N
XLogP2.03
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine 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 (E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine (CID 6447637) is (E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine is CCOc1ccccc1OCC(C)CNC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine?
The InChIKey is FXBDZRKQQSIOAR-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H21NO2.C4H4O4/c1-4-15-12-7-5-6-8-13(12)16-10-11(2)9-14-3;5-3(6)1-2-4(7)8/h5-8,11,14H,4,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine?
(E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine has a molecular weight of 339.39 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(2-ethoxyphenoxy)-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 6447637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).