3-(ethylamino)-3-(4-methylphenyl)butanoic acid

C13H19NO2 — CID 65236813

IUPAC3-(ethylamino)-3-(4-methylphenyl)butanoic acid
SMILESCCNC(C)(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO2/c1-4-14-13(3,9-12(15)16)11-7-5-10(2)6-8-11/h5-8,14H,4,9H2,1-3H3,(H,15,16)
InChIKeyWWYOTZKEISXZET-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.29
Rot. Bonds5

About 3-(ethylamino)-3-(4-methylphenyl)butanoic acid

3-(ethylamino)-3-(4-methylphenyl)butanoic acid (PubChem CID 65236813) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(ethylamino)-3-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(ethylamino)-3-(4-methylphenyl)butanoic acid
PubChem CID65236813
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(ethylamino)-3-(4-methylphenyl)butanoic acid
SMILESCCNC(C)(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO2/c1-4-14-13(3,9-12(15)16)11-7-5-10(2)6-8-11/h5-8,14H,4,9H2,1-3H3,(H,15,16)
InChIKeyWWYOTZKEISXZET-UHFFFAOYSA-N
XLogP2.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(ethylamino)-3-(4-phenylphenyl)butanoic acid
CID 65233928
3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 65234264
3-(4-ethoxyphenyl)-3-(ethylamino)butanoic acid
CID 65233871
3-(ethylamino)-3-(4-propan-2-yloxyphenyl)butanoic acid
CID 65233979
2-(ethylamino)-2-(4-methylphenyl)propan-1-ol
CID 61048119
3-methyl-3-(4-methylphenyl)pentanedioic acid
CID 13396095
3-(ethylamino)-3-(6-methoxynaphthalen-2-yl)butanoic acid
CID 65234037
3-fluoro-3-(4-methylphenyl)butanoic acid
CID 83818698
3-hydroxy-3-(4-methylphenyl)pentanoic acid
CID 62395934
methyl 3-(ethylamino)-3-(4-propylphenyl)butanoate
CID 65235254
3-(2,4-dimethylphenyl)-3-(ethylamino)butanamide
CID 65234113
3-(4-fluorophenyl)-3-(methylamino)butanoic acid
CID 65236553

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-3-(4-methylphenyl)butanoic acid?
The IUPAC name of 3-(ethylamino)-3-(4-methylphenyl)butanoic acid (CID 65236813) is 3-(ethylamino)-3-(4-methylphenyl)butanoic acid.
What is the SMILES notation for 3-(ethylamino)-3-(4-methylphenyl)butanoic acid?
The canonical SMILES for 3-(ethylamino)-3-(4-methylphenyl)butanoic acid is CCNC(C)(CC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-(ethylamino)-3-(4-methylphenyl)butanoic acid?
The InChIKey is WWYOTZKEISXZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-14-13(3,9-12(15)16)11-7-5-10(2)6-8-11/h5-8,14H,4,9H2,1-3H3,(H,15,16).
What are the key properties of 3-(ethylamino)-3-(4-methylphenyl)butanoic acid?
3-(ethylamino)-3-(4-methylphenyl)butanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-3-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 65236813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).