2-benzyl-4-(diethylamino)butanoic acid

C15H23NO2 — CID 3050422

IUPAC2-benzyl-4-(diethylamino)butanoic acid
SMILESCCN(CC)CCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H23NO2/c1-3-16(4-2)11-10-14(15(17)18)12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,17,18)
InChIKeyDWXBSCZVMMZLQW-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.66
Rot. Bonds8

About 2-benzyl-4-(diethylamino)butanoic acid

2-benzyl-4-(diethylamino)butanoic acid (PubChem CID 3050422) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-benzyl-4-(diethylamino)butanoic acid.

Molecular Properties

Compound Name2-benzyl-4-(diethylamino)butanoic acid
PubChem CID3050422
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-benzyl-4-(diethylamino)butanoic acid
SMILESCCN(CC)CCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H23NO2/c1-3-16(4-2)11-10-14(15(17)18)12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,17,18)
InChIKeyDWXBSCZVMMZLQW-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2-Phenylacetyl)piperidine-4-carboxylic acid
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1-(3-Phenylpropanoyl)piperidine-4-carboxylic acid
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4-Amino-3-phenylbutyric acid hydrochloride
CID 11499499
2-(Dimethylamino)-3-phenylpropanoic acid
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2-[(4-tert-Butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid
CID 139597728
(2S)-3-phenyl-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369489
[1-(4,4-Diphenyl-but-3-enyl)-pyrrolidin-3-yl]-acetic acid
CID 9927708
alpha-Phenyl-gamma-aminobutyric acid
CID 25685
N,N-dimethyl-L-phenylalanine
CID 11830289

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(diethylamino)butanoic acid?
The IUPAC name of 2-benzyl-4-(diethylamino)butanoic acid (CID 3050422) is 2-benzyl-4-(diethylamino)butanoic acid.
What is the SMILES notation for 2-benzyl-4-(diethylamino)butanoic acid?
The canonical SMILES for 2-benzyl-4-(diethylamino)butanoic acid is CCN(CC)CCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-4-(diethylamino)butanoic acid?
The InChIKey is DWXBSCZVMMZLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-16(4-2)11-10-14(15(17)18)12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,17,18).
What are the key properties of 2-benzyl-4-(diethylamino)butanoic acid?
2-benzyl-4-(diethylamino)butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(diethylamino)butanoic acid is sourced from PubChem (CID 3050422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).