1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one

C19H31NO4 — CID 146331945

IUPAC1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
SMILESCCC(=O)COCCCOCCCOc1ccc(NC(C)C)cc1
InChIInChI=1S/C19H31NO4/c1-4-18(21)15-23-13-5-11-22-12-6-14-24-19-9-7-17(8-10-19)20-16(2)3/h7-10,16,20H,4-6,11-15H2,1-3H3
InChIKeyJQWHTDREAQKWPE-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.68
Rot. Bonds14

About 1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one

1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one (PubChem CID 146331945) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one.

Molecular Properties

Compound Name1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
PubChem CID146331945
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
SMILESCCC(=O)COCCCOCCCOc1ccc(NC(C)C)cc1
InChIInChI=1S/C19H31NO4/c1-4-18(21)15-23-13-5-11-22-12-6-14-24-19-9-7-17(8-10-19)20-16(2)3/h7-10,16,20H,4-6,11-15H2,1-3H3
InChIKeyJQWHTDREAQKWPE-UHFFFAOYSA-N
XLogP3.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.68
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

4-methyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]pentan-2-one
CID 146520253
1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
CID 134581931
3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135273167
1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one
CID 135217078
3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135174884
1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one
CID 142407940
3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one
CID 135216857
1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one
CID 138656847
1-[3-[3-[4-(ethylamino)phenoxy]propoxy]propoxy]-3-methylbutan-2-one
CID 146179375
N-propan-2-yl-4-propoxyaniline
CID 21311809
2-[4-(propan-2-ylamino)phenoxy]acetamide
CID 43711183
1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135175623

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one?
The IUPAC name of 1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one (CID 146331945) is 1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one.
What is the SMILES notation for 1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one?
The canonical SMILES for 1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one is CCC(=O)COCCCOCCCOc1ccc(NC(C)C)cc1.
What is the InChIKey of 1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one?
The InChIKey is JQWHTDREAQKWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-4-18(21)15-23-13-5-11-22-12-6-14-24-19-9-7-17(8-10-19)20-16(2)3/h7-10,16,20H,4-6,11-15H2,1-3H3.
What are the key properties of 1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one?
1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one has a molecular weight of 337.46 g/mol, XLogP of 3.68, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one is sourced from PubChem (CID 146331945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).