1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one

C18H29NO5 — CID 142407940

IUPAC1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one
SMILESCCC(=O)COCCOCCOCCCCOc1ccc(N)cc1
InChIInChI=1S/C18H29NO5/c1-2-17(20)15-23-14-13-22-12-11-21-9-3-4-10-24-18-7-5-16(19)6-8-18/h5-8H,2-4,9-15,19H2,1H3
InChIKeyYLCCSFTWZIRBLB-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.46
Rot. Bonds15

About 1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one

1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one (PubChem CID 142407940) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one.

Molecular Properties

Compound Name1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one
PubChem CID142407940
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one
SMILESCCC(=O)COCCOCCOCCCCOc1ccc(N)cc1
InChIInChI=1S/C18H29NO5/c1-2-17(20)15-23-14-13-22-12-11-21-9-3-4-10-24-18-7-5-16(19)6-8-18/h5-8H,2-4,9-15,19H2,1H3
InChIKeyYLCCSFTWZIRBLB-UHFFFAOYSA-N
XLogP2.46
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-pentoxyethoxy)aniline
CID 43274923
4-[5-(2-methoxyethoxy)pentoxy]aniline
CID 3026839
4-(2-heptoxyethoxy)aniline
CID 43366149
1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 146331945
6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane
CID 144743016
4-(3-ethoxypropoxy)aniline
CID 43365878
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-(2-ethoxyethoxy)aniline
CID 16641299
ethane;2-[4-(2-phenoxyethoxy)butoxy]acetamide
CID 142386396
1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135175623
1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one
CID 138656847
4-[2-(3-methylbutoxy)ethoxy]aniline
CID 43366007

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one?
The IUPAC name of 1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one (CID 142407940) is 1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one.
What is the SMILES notation for 1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one?
The canonical SMILES for 1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one is CCC(=O)COCCOCCOCCCCOc1ccc(N)cc1.
What is the InChIKey of 1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one?
The InChIKey is YLCCSFTWZIRBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-2-17(20)15-23-14-13-22-12-11-21-9-3-4-10-24-18-7-5-16(19)6-8-18/h5-8H,2-4,9-15,19H2,1H3.
What are the key properties of 1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one?
1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one has a molecular weight of 339.43 g/mol, XLogP of 2.46, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one is sourced from PubChem (CID 142407940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).