3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid

C17H27NO3 — CID 82352352

IUPAC3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid
SMILESCCCOc1ccc(CC(CC(=O)O)N(CC)CC)cc1
InChIInChI=1S/C17H27NO3/c1-4-11-21-16-9-7-14(8-10-16)12-15(13-17(19)20)18(5-2)6-3/h7-10,15H,4-6,11-13H2,1-3H3,(H,19,20)
InChIKeyLIMMAQFYBXNPCI-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.20
Rot. Bonds10

About 3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid

3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid (PubChem CID 82352352) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid
PubChem CID82352352
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid
SMILESCCCOc1ccc(CC(CC(=O)O)N(CC)CC)cc1
InChIInChI=1S/C17H27NO3/c1-4-11-21-16-9-7-14(8-10-16)12-15(13-17(19)20)18(5-2)6-3/h7-10,15H,4-6,11-13H2,1-3H3,(H,19,20)
InChIKeyLIMMAQFYBXNPCI-UHFFFAOYSA-N
XLogP3.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid
CID 82352344
3-(diethylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82352334
3-(diethylamino)-4-(4-propylphenyl)butanoic acid
CID 82352486
3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82352356
(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466201
(3S)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466202
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
4-(4-chlorophenyl)-3-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 82352266
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
3-[2-(4-ethoxyphenoxy)ethyl-ethylamino]butanoic acid
CID 62826031
3-(dibutylamino)-4-phenylbutanoic acid
CID 82352183
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid?
The IUPAC name of 3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid (CID 82352352) is 3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid.
What is the SMILES notation for 3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid?
The canonical SMILES for 3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid is CCCOc1ccc(CC(CC(=O)O)N(CC)CC)cc1.
What is the InChIKey of 3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid?
The InChIKey is LIMMAQFYBXNPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-11-21-16-9-7-14(8-10-16)12-15(13-17(19)20)18(5-2)6-3/h7-10,15H,4-6,11-13H2,1-3H3,(H,19,20).
What are the key properties of 3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid?
3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid is sourced from PubChem (CID 82352352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).