4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid

C16H26N2O2 — CID 43377950

IUPAC4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid
SMILESCCN(CC)C(CNCCCC(=O)O)c1ccccc1
InChIInChI=1S/C16H26N2O2/c1-3-18(4-2)15(14-9-6-5-7-10-14)13-17-12-8-11-16(19)20/h5-7,9-10,15,17H,3-4,8,11-13H2,1-2H3,(H,19,20)
InChIKeyVUQOXEYYYUBFDU-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.52
Rot. Bonds10

About 4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid

4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid (PubChem CID 43377950) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid
PubChem CID43377950
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid
SMILESCCN(CC)C(CNCCCC(=O)O)c1ccccc1
InChIInChI=1S/C16H26N2O2/c1-3-18(4-2)15(14-9-6-5-7-10-14)13-17-12-8-11-16(19)20/h5-7,9-10,15,17H,3-4,8,11-13H2,1-2H3,(H,19,20)
InChIKeyVUQOXEYYYUBFDU-UHFFFAOYSA-N
XLogP2.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid (CID 43377950) is 4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid is CCN(CC)C(CNCCCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid?
The InChIKey is VUQOXEYYYUBFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-18(4-2)15(14-9-6-5-7-10-14)13-17-12-8-11-16(19)20/h5-7,9-10,15,17H,3-4,8,11-13H2,1-2H3,(H,19,20).
What are the key properties of 4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid?
4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid has a molecular weight of 278.40 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 43377950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).