3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid

C17H27NO3 — CID 82352356

IUPAC3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
SMILESCCN(CC)C(CC(=O)O)Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C17H27NO3/c1-5-18(6-2)15(12-17(19)20)11-14-7-9-16(10-8-14)21-13(3)4/h7-10,13,15H,5-6,11-12H2,1-4H3,(H,19,20)
InChIKeyQVZLEQODOVBBJZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.20
Rot. Bonds9

About 3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid

3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid (PubChem CID 82352356) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
PubChem CID82352356
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
SMILESCCN(CC)C(CC(=O)O)Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C17H27NO3/c1-5-18(6-2)15(12-17(19)20)11-14-7-9-16(10-8-14)21-13(3)4/h7-10,13,15H,5-6,11-12H2,1-4H3,(H,19,20)
InChIKeyQVZLEQODOVBBJZ-UHFFFAOYSA-N
XLogP3.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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-methoxyphenyl)butanoic acid
CID 82352334
3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid
CID 82352344
3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid
CID 82352352
3-(diethylamino)-4-(4-propylphenyl)butanoic acid
CID 82352486
3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82350711
2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
CID 116930626
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
4-(4-chlorophenyl)-3-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 82352266
3-(4-ethylphenoxy)butanoic acid
CID 43535961
3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
CID 112510494
(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid
CID 103547969
2-methyl-3-(4-propan-2-yloxyphenyl)propanal
CID 20575607

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid?
The IUPAC name of 3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid (CID 82352356) is 3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid.
What is the SMILES notation for 3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid?
The canonical SMILES for 3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid is CCN(CC)C(CC(=O)O)Cc1ccc(OC(C)C)cc1.
What is the InChIKey of 3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid?
The InChIKey is QVZLEQODOVBBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-18(6-2)15(12-17(19)20)11-14-7-9-16(10-8-14)21-13(3)4/h7-10,13,15H,5-6,11-12H2,1-4H3,(H,19,20).
What are the key properties of 3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid?
3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid is sourced from PubChem (CID 82352356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).