1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one

C19H30FNO4 — CID 134493053

IUPAC1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one
SMILESCCNc1ccc(OCCCOCCCOCC(=O)C(C)C)c(F)c1
InChIInChI=1S/C19H30FNO4/c1-4-21-16-7-8-19(17(20)13-16)25-12-6-10-23-9-5-11-24-14-18(22)15(2)3/h7-8,13,15,21H,4-6,9-12,14H2,1-3H3
InChIKeyKLNWMQNAPXCMTD-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.67
Rot. Bonds14

About 1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one

1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one (PubChem CID 134493053) has the molecular formula C19H30FNO4 and a molecular weight of 355.45 g/mol. Its IUPAC name is 1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one
PubChem CID134493053
Molecular FormulaC19H30FNO4
Molecular Weight355.45 g/mol
Exact Mass355.22
IUPAC Name1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one
SMILESCCNc1ccc(OCCCOCCCOCC(=O)C(C)C)c(F)c1
InChIInChI=1S/C19H30FNO4/c1-4-21-16-7-8-19(17(20)13-16)25-12-6-10-23-9-5-11-24-14-18(22)15(2)3/h7-8,13,15,21H,4-6,9-12,14H2,1-3H3
InChIKeyKLNWMQNAPXCMTD-UHFFFAOYSA-N
XLogP3.67
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.67
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-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
N-ethyl-4-fluoro-3-[2-(3-propoxypropoxy)ethoxy]aniline
CID 142327705
N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline
CID 113399744
1-[3-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410324
3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
CID 126654789
N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206242
2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid
CID 115249706
methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104644996
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
2-bromo-N-(4-ethoxy-3-fluorophenyl)propanamide
CID 107905692
1-(4-ethoxy-3-fluorophenyl)-3-propan-2-ylurea
CID 47307419
2-(4-ethoxy-3-fluoroanilino)-N-methylpropanamide
CID 113399730

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one?
The IUPAC name of 1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one (CID 134493053) is 1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one is CCNc1ccc(OCCCOCCCOCC(=O)C(C)C)c(F)c1.
What is the InChIKey of 1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one?
The InChIKey is KLNWMQNAPXCMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FNO4/c1-4-21-16-7-8-19(17(20)13-16)25-12-6-10-23-9-5-11-24-14-18(22)15(2)3/h7-8,13,15,21H,4-6,9-12,14H2,1-3H3.
What are the key properties of 1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one?
1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one has a molecular weight of 355.45 g/mol, XLogP of 3.67, 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-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one is sourced from PubChem (CID 134493053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).