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

C21H35NO4 — CID 135273167

IUPAC3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
SMILESCC(C)Nc1ccc(OCCCOCCCOCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H35NO4/c1-17(2)22-18-8-10-19(11-9-18)26-15-7-13-24-12-6-14-25-16-20(23)21(3,4)5/h8-11,17,22H,6-7,12-16H2,1-5H3
InChIKeyCCAKWRYCVXUEMN-UHFFFAOYSA-N
MW365.51 g/mol
LogP4.31
Rot. Bonds13

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

3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one (PubChem CID 135273167) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
PubChem CID135273167
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
SMILESCC(C)Nc1ccc(OCCCOCCCOCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H35NO4/c1-17(2)22-18-8-10-19(11-9-18)26-15-7-13-24-12-6-14-25-16-20(23)21(3,4)5/h8-11,17,22H,6-7,12-16H2,1-5H3
InChIKeyCCAKWRYCVXUEMN-UHFFFAOYSA-N
XLogP4.31
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.31
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

1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
CID 134581931
1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 146331945
4-methyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]pentan-2-one
CID 146520253
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
1-[3-[3-[4-(ethylamino)phenoxy]propoxy]propoxy]-3-methylbutan-2-one
CID 146179375
2-[4-(propan-2-ylamino)phenoxy]acetamide
CID 43711183
N-propan-2-yl-4-propoxyaniline
CID 21311809
3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one
CID 135216960
3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
CID 126654789
1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one
CID 43800229
N-propan-2-yl-4-[2-(propan-2-ylamino)ethoxy]aniline
CID 176845634

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one (CID 135273167) is 3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one is CC(C)Nc1ccc(OCCCOCCCOCC(=O)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one?
The InChIKey is CCAKWRYCVXUEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-17(2)22-18-8-10-19(11-9-18)26-15-7-13-24-12-6-14-25-16-20(23)21(3,4)5/h8-11,17,22H,6-7,12-16H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one?
3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one has a molecular weight of 365.51 g/mol, XLogP of 4.31, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one is sourced from PubChem (CID 135273167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).