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

C19H31NO4 — CID 134581931

IUPAC1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
SMILESCC(=O)COCCCCOCCCOc1ccc(NC(C)C)cc1
InChIInChI=1S/C19H31NO4/c1-16(2)20-18-7-9-19(10-8-18)24-14-6-13-22-11-4-5-12-23-15-17(3)21/h7-10,16,20H,4-6,11-15H2,1-3H3
InChIKeyVGGHESPPUPGXOV-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.68
Rot. Bonds14

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

1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one (PubChem CID 134581931) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one.

Molecular Properties

Compound Name1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
PubChem CID134581931
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
SMILESCC(=O)COCCCCOCCCOc1ccc(NC(C)C)cc1
InChIInChI=1S/C19H31NO4/c1-16(2)20-18-7-9-19(10-8-18)24-14-6-13-22-11-4-5-12-23-15-17(3)21/h7-10,16,20H,4-6,11-15H2,1-3H3
InChIKeyVGGHESPPUPGXOV-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'}

Analyze 1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135273167
1-[5-[3-(propan-2-ylamino)phenoxy]pentoxy]propan-2-one
CID 134582226
1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one
CID 126671533
3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one
CID 135216857
3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135174884
ethane;1-[2-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]ethoxy]propan-2-one;molecular hydrogen
CID 142365442
3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one
CID 135216960
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
2-[4-(propan-2-ylamino)phenoxy]acetamide
CID 43711183
1-[3-[3-[4-(ethylamino)phenoxy]propoxy]propoxy]-3-methylbutan-2-one
CID 146179375

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one?
The IUPAC name of 1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one (CID 134581931) is 1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one.
What is the SMILES notation for 1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one?
The canonical SMILES for 1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one is CC(=O)COCCCCOCCCOc1ccc(NC(C)C)cc1.
What is the InChIKey of 1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one?
The InChIKey is VGGHESPPUPGXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-16(2)20-18-7-9-19(10-8-18)24-14-6-13-22-11-4-5-12-23-15-17(3)21/h7-10,16,20H,4-6,11-15H2,1-3H3.
What are the key properties of 1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one?
1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-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-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one is sourced from PubChem (CID 134581931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).