3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid

C18H29NO2 — CID 64526621

IUPAC3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid
SMILESCCN(CC)C(C)(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-7-19(8-2)18(6,13-16(20)21)15-11-9-14(10-12-15)17(3,4)5/h9-12H,7-8,13H2,1-6H3,(H,20,21)
InChIKeyAJBJCPFGINUAAA-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.02
Rot. Bonds6

About 3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid

3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid (PubChem CID 64526621) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid
PubChem CID64526621
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid
SMILESCCN(CC)C(C)(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-7-19(8-2)18(6,13-16(20)21)15-11-9-14(10-12-15)17(3,4)5/h9-12H,7-8,13H2,1-6H3,(H,20,21)
InChIKeyAJBJCPFGINUAAA-UHFFFAOYSA-N
XLogP4.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid (CID 64526621) is 3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid is CCN(CC)C(C)(CC(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid?
The InChIKey is AJBJCPFGINUAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-7-19(8-2)18(6,13-16(20)21)15-11-9-14(10-12-15)17(3,4)5/h9-12H,7-8,13H2,1-6H3,(H,20,21).
What are the key properties of 3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid?
3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid has a molecular weight of 291.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid is sourced from PubChem (CID 64526621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).