3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one

C16H25NO4 — CID 126671917

IUPAC3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one
SMILESCNc1ccc(OCCOCCOCC(=O)C(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-13(2)16(18)12-20-9-8-19-10-11-21-15-6-4-14(17-3)5-7-15/h4-7,13,17H,8-12H2,1-3H3
InChIKeyGQHCMSJMENHTQT-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.37
Rot. Bonds11

About 3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one

3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one (PubChem CID 126671917) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one
PubChem CID126671917
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one
SMILESCNc1ccc(OCCOCCOCC(=O)C(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-13(2)16(18)12-20-9-8-19-10-11-21-15-6-4-14(17-3)5-7-15/h4-7,13,17H,8-12H2,1-3H3
InChIKeyGQHCMSJMENHTQT-UHFFFAOYSA-N
XLogP2.37
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[2-[2-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 134493052
3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one
CID 135216960
ethane;1-[2-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]ethoxy]propan-2-one;molecular hydrogen
CID 142365442
1-[3-[3-[4-(ethylamino)phenoxy]propoxy]propoxy]-3-methylbutan-2-one
CID 146179375
3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135174884
3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one
CID 135216857
3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
CID 126654789
2-[2-[2-[4-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]acetic acid
CID 58687735
butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one
CID 171081807
2-[2-[4-[2-(carboxymethoxy)ethoxy]phenoxy]ethoxy]acetic acid
CID 15307009
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
CID 134581931

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one (CID 126671917) is 3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one is CNc1ccc(OCCOCCOCC(=O)C(C)C)cc1.
What is the InChIKey of 3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one?
The InChIKey is GQHCMSJMENHTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-13(2)16(18)12-20-9-8-19-10-11-21-15-6-4-14(17-3)5-7-15/h4-7,13,17H,8-12H2,1-3H3.
What are the key properties of 3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one?
3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one has a molecular weight of 295.38 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one is sourced from PubChem (CID 126671917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).