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

C19H31NO4 — CID 126654789

IUPAC3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
SMILESCC(C)Nc1cccc(OCCOCCCOCC(=O)C(C)C)c1
InChIInChI=1S/C19H31NO4/c1-15(2)19(21)14-23-10-6-9-22-11-12-24-18-8-5-7-17(13-18)20-16(3)4/h5,7-8,13,15-16,20H,6,9-12,14H2,1-4H3
InChIKeyWUUZLIJJUUFOAV-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.53
Rot. Bonds13

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

3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one (PubChem CID 126654789) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
PubChem CID126654789
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
SMILESCC(C)Nc1cccc(OCCOCCCOCC(=O)C(C)C)c1
InChIInChI=1S/C19H31NO4/c1-15(2)19(21)14-23-10-6-9-22-11-12-24-18-8-5-7-17(13-18)20-16(3)4/h5,7-8,13,15-16,20H,6,9-12,14H2,1-4H3
InChIKeyWUUZLIJJUUFOAV-UHFFFAOYSA-N
XLogP3.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[3-(propan-2-ylamino)phenoxy]pentoxy]propan-2-one
CID 134582226
1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one
CID 135217078
3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one
CID 126654781
3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135174884
3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one
CID 135216960
3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one
CID 135216857
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-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one
CID 126671917
1-[3-[3-[4-(ethylamino)phenoxy]propoxy]propoxy]-3-methylbutan-2-one
CID 146179375
3-octoxy-N-propan-2-ylaniline
CID 139718157
3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one
CID 146607013
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-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one (CID 126654789) is 3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one is CC(C)Nc1cccc(OCCOCCCOCC(=O)C(C)C)c1.
What is the InChIKey of 3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one?
The InChIKey is WUUZLIJJUUFOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-15(2)19(21)14-23-10-6-9-22-11-12-24-18-8-5-7-17(13-18)20-16(3)4/h5,7-8,13,15-16,20H,6,9-12,14H2,1-4H3.
What are the key properties of 3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one?
3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one has a molecular weight of 337.46 g/mol, XLogP of 3.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one is sourced from PubChem (CID 126654789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).