3-[4-(diethylamino)phenyl]butanoic acid

C14H21NO2 — CID 20697009

IUPAC3-[4-(diethylamino)phenyl]butanoic acid
SMILESCCN(CC)c1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C14H21NO2/c1-4-15(5-2)13-8-6-12(7-9-13)11(3)10-14(16)17/h6-9,11H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyQAZMWQQIGNIJDO-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.11
Rot. Bonds6

About 3-[4-(diethylamino)phenyl]butanoic acid

3-[4-(diethylamino)phenyl]butanoic acid (PubChem CID 20697009) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]butanoic acid
PubChem CID20697009
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[4-(diethylamino)phenyl]butanoic acid
SMILESCCN(CC)c1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C14H21NO2/c1-4-15(5-2)13-8-6-12(7-9-13)11(3)10-14(16)17/h6-9,11H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyQAZMWQQIGNIJDO-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(chloroamino)-3-[4-(diethylamino)phenyl]propanoic acid
CID 58960141
3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
3-[4-(diethylamino)phenyl]butanal
CID 117313265
4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid
CID 57307281
2,3-dibromo-3-[4-(diethylamino)phenyl]propanoic acid
CID 131861259
3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid
CID 104503290
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
N,N-diethyl-4-(1-phenylethyl)aniline
CID 68828092
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-(diethylamino)phenyl]butanoic acid (CID 20697009) is 3-[4-(diethylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(diethylamino)phenyl]butanoic acid is CCN(CC)c1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(diethylamino)phenyl]butanoic acid?
The InChIKey is QAZMWQQIGNIJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-15(5-2)13-8-6-12(7-9-13)11(3)10-14(16)17/h6-9,11H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-(diethylamino)phenyl]butanoic acid?
3-[4-(diethylamino)phenyl]butanoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]butanoic acid is sourced from PubChem (CID 20697009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).