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

C16H23NO6 — CID 6447635

IUPAC(E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine
SMILESCNCC(C)COc1ccccc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H19NO2.C4H4O4/c1-10(8-13-2)9-15-12-7-5-4-6-11(12)14-3;5-3(6)1-2-4(7)8/h4-7,10,13H,8-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOLWCGMQFGKGPJB-WLHGVMLRSA-N
MW325.36 g/mol
LogP1.64
Rot. Bonds8

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

(E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine (PubChem CID 6447635) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine
PubChem CID6447635
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name(E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine
SMILESCNCC(C)COc1ccccc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H19NO2.C4H4O4/c1-10(8-13-2)9-15-12-7-5-4-6-11(12)14-3;5-3(6)1-2-4(7)8/h4-7,10,13H,8-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOLWCGMQFGKGPJB-WLHGVMLRSA-N
XLogP1.64
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine (CID 6447635) is (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine is CNCC(C)COc1ccccc1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine?
The InChIKey is OLWCGMQFGKGPJB-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H19NO2.C4H4O4/c1-10(8-13-2)9-15-12-7-5-4-6-11(12)14-3;5-3(6)1-2-4(7)8/h4-7,10,13H,8-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine?
(E)-but-2-enedioic acid;3-(2-methoxyphenoxy)-N,2-dimethylpropan-1-amine has a molecular weight of 325.36 g/mol, XLogP of 1.64, 8 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-methoxyphenoxy)-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 6447635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).